6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid

C30H40O8 — CID 163182319

IUPAC6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid
SMILESCC(=CC(=O)CC(C)C(=O)O)C1CC(O)C2(C)C3(O)C(=O)CC4C(C)(C)C(=O)CCC4(C)C3=CC(=O)C12C
InChIInChI=1S/C30H40O8/c1-15(10-17(31)11-16(2)25(36)37)18-12-23(34)29(7)28(18,6)22(33)14-20-27(5)9-8-21(32)26(3,4)19(27)13-24(35)30(20,29)38/h10,14,16,18-19,23,34,38H,8-9,11-13H2,1-7H3,(H,36,37)
InChIKeyZPBDWFAEEABCPK-UHFFFAOYSA-N
MW528.64 g/mol
LogP3.23
Rot. Bonds5

About 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid

6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid (PubChem CID 163182319) has the molecular formula C30H40O8 and a molecular weight of 528.64 g/mol. Its IUPAC name is 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid.

Molecular Properties

Compound Name6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid
PubChem CID163182319
Molecular FormulaC30H40O8
Molecular Weight528.64 g/mol
Exact Mass528.27
IUPAC Name6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid
SMILESCC(=CC(=O)CC(C)C(=O)O)C1CC(O)C2(C)C3(O)C(=O)CC4C(C)(C)C(=O)CCC4(C)C3=CC(=O)C12C
InChIInChI=1S/C30H40O8/c1-15(10-17(31)11-16(2)25(36)37)18-12-23(34)29(7)28(18,6)22(33)14-20-27(5)9-8-21(32)26(3,4)19(27)13-24(35)30(20,29)38/h10,14,16,18-19,23,34,38H,8-9,11-13H2,1-7H3,(H,36,37)
InChIKeyZPBDWFAEEABCPK-UHFFFAOYSA-N
XLogP3.23
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid?
The IUPAC name of 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid (CID 163182319) is 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid.
What is the SMILES notation for 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid?
The canonical SMILES for 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid is CC(=CC(=O)CC(C)C(=O)O)C1CC(O)C2(C)C3(O)C(=O)CC4C(C)(C)C(=O)CCC4(C)C3=CC(=O)C12C.
What is the InChIKey of 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid?
The InChIKey is ZPBDWFAEEABCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O8/c1-15(10-17(31)11-16(2)25(36)37)18-12-23(34)29(7)28(18,6)22(33)14-20-27(5)9-8-21(32)26(3,4)19(27)13-24(35)30(20,29)38/h10,14,16,18-19,23,34,38H,8-9,11-13H2,1-7H3,(H,36,37).
What are the key properties of 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid?
6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid has a molecular weight of 528.64 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-5-enoic acid is sourced from PubChem (CID 163182319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).