CAS 114915-14-9

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Also known as: 114915-14-9, [(1s,2s,3s,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1-hydroxy-15-[(2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, Mfcd09839023, Ds-12004, F12957, 915d149

Molecular Formula

C₄₉H₅₅Cl₆NO₁₈

Molecular Weight

1158.7 g/mol

InChI Key

QTCVMFMWHTVJTQ-CCONUVRMSA-N

1 2D Structure

CAS 114915-14-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,3S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

2.1.2 InChI

InChI=1S/C49H55Cl6NO18/c1-24-28(69-39(61)33(58)32(26-15-11-9-12-16-26)56-40(62)74-43(3,4)5)20-47(65)37(72-38(60)27-17-13-10-14-18-27)35-45(8,36(59)34(31(24)44(47,6)7)71-42(64)68-23-49(53,54)55)29(70-41(63)67-22-48(50,51)52)19-30-46(35,21-66-30)73-25(2)57/h9-18,28-30,32-35,37,58,65H,19-23H2,1-8H3,(H,56,62)/t28-,29-,30+,32-,33+,34+,35+,37-,45+,46-,47+/m0/s1

2.1.3 InChI Key

QTCVMFMWHTVJTQ-CCONUVRMSA-N

2.1.4 Canonical SMILES

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)OCC(Cl)(Cl)Cl

2.1.5 Isomeric SMILES

CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)OCC(Cl)(Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114915-14-9

2. [(1s,2s,3s,4s,7r,9s,10s,12r,15s)-4-acetyloxy-1-hydroxy-15-[(2r,3s)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9,12-bis(2,2,2-trichloroethoxycarbonyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] Benzoate

3. Mfcd09839023

4. Ds-12004

5. F12957

6. 915d149

7. Benzenepropanoic Acid,b-[[(1,1-dimethylethoxy)carbonyl]amino]-a-hydroxy-,12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4,6-bis[[(2,2,2-trichloroethoxy)carbonyl]oxy]-7,11-methano-1h-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester,[2ar-[2aa,4b,4ab,6b,9a(ar*,bs*),11a,1

2.3 Create Date

2016-05-17

3 Chemical and Physical Properties

Molecular Formula	C₄₉H₅₅Cl₆NO₁₈
Molecular Weight	1158.7 g/mol
XLogP3	7.3
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	21
Exact Mass	1157.152080 g/mol
Monoisotopic Mass	1155.155030 g/mol
Topological Polar Surface Area	255 Å²
Heavy Atom Count	74
Formal Charge	0
Complexity	2180
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1