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CHEMISTRY
Discover Molecule Insights

DEVELOPMENTS

1 Drugs in Development

1 Drugs in Development

Synopsis

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Corallopyronin a, Cora, Ls-54950, Schembl15506079, Schembl15514185, Gtpl11029

Molecular Formula

C₃₀H₄₁NO₇

Molecular Weight

527.6 g/mol

InChI Key

FPBHSTHTCPCNBS-QXMYDWGFSA-N

1 2D Structure

Corallopyronin A

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl N-[(E)-5-[4-hydroxy-5-[(2E,4E,9E,12E)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate

2.1.2 InChI

InChI=1S/C30H41NO7/c1-7-8-9-12-21(3)24(32)17-15-20(2)14-16-23(5)28(34)27-25(33)19-26(38-29(27)35)22(4)13-10-11-18-31-30(36)37-6/h7-8,11-12,14,16,18-19,22,24,32-33H,9-10,13,15,17H2,1-6H3,(H,31,36)/b8-7+,18-11+,20-14+,21-12+,23-16+

2.1.3 InChI Key

FPBHSTHTCPCNBS-QXMYDWGFSA-N

2.1.4 Canonical SMILES

CC=CCC=C(C)C(CCC(=CC=C(C)C(=O)C1=C(C=C(OC1=O)C(C)CCC=CNC(=O)OC)O)C)O

2.1.5 Isomeric SMILES

C/C=C/C/C=C(\C)/C(CC/C(=C/C=C(\C)/C(=O)C1=C(C=C(OC1=O)C(C)CC/C=C/NC(=O)OC)O)/C)O

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Corallopyronin A

2.2.2 Depositor-Supplied Synonyms

1. Corallopyronin A

2. Cora

3. Ls-54950

4. Schembl15506079

5. Schembl15514185

6. Gtpl11029

7. Fpbhsthtcpcnbs-qxmydwgfsa-n

8. Ls54950

9. Methyl N-[(e)-5-[4-hydroxy-5-[(2e,4e,9e,12e)-8-hydroxy-2,5,9-trimethyltetradeca-2,4,9,12-tetraenoyl]-6-oxopyran-2-yl]hex-1-enyl]carbamate

2.3 Create Date

2019-01-15

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₄₁NO₇
Molecular Weight	527.6 g/mol
XLogP3	6.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	15
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	122
Heavy Atom Count	38
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	5
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1