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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: [methoxy(heptamethyl)[?]yl] 2-aminoacetate

Molecular Formula

C₃₃H₅₅NO₃

Molecular Weight

513.8 g/mol

InChI Key

USAJJSCYHHKPGY-HJUDGPBBSA-N

1 2D Structure

Pj-2-Gylcine Conjugate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,6R,8R,11R,12S,16R,19S)-19-methoxy-1,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-enyl] 2-aminoacetate

2.1.2 InChI

InChI=1S/C33H55NO3/c1-29(2)24-13-16-31(5)19-21-9-11-23-30(3,4)27(37-28(35)20-34)15-17-32(23,6)22(21)10-12-25(31)33(24,7)18-14-26(29)36-8/h9,22-27H,10-20,34H2,1-8H3/t22-,23-,24?,25?,26-,27+,31-,32+,33-/m0/s1

2.1.3 InChI Key

USAJJSCYHHKPGY-HJUDGPBBSA-N

2.1.4 Canonical SMILES

CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1OC)C)C)OC(=O)CN)(C)C)C)C

2.1.5 Isomeric SMILES

C[C@@]12CCC3[C@@](C1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)CN)C)C2)(CC[C@@H](C3(C)C)OC)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. [methoxy(heptamethyl)[?]yl] 2-aminoacetate

2.3 Create Date

2013-07-09

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₅₅NO₃
Molecular Weight	513.8 g/mol
XLogP3	7.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	513.41819462 g/mol
Monoisotopic Mass	513.41819462 g/mol
Topological Polar Surface Area	61.6 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	938
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1