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Corallopyronin A
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 Weight 527.6 g/mol
Molecular Formula C30H41NO7
XLogP36.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count15
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area122
Heavy Atom Count38
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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