6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid

C43H60O7 — CID 162827397

IUPAC6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid
SMILESCC(C)CCCC(=CC(O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C(C=Cc1ccccc1)C3O)C(=O)O
InChIInChI=1S/C43H60O7/c1-25(2)13-12-16-28(39(49)50)22-29(44)21-26(3)31-23-34(47)43(8)36-35(32(45)24-42(31,43)7)41(6)20-19-33(46)40(4,5)38(41)30(37(36)48)18-17-27-14-10-9-11-15-27/h9-11,14-15,17-18,22,25-26,29-31,34,37-38,44,47-48H,12-13,16,19-21,23-24H2,1-8H3,(H,49,50)
InChIKeyHJDFHKBPJUBSJK-UHFFFAOYSA-N
MW688.95 g/mol
LogP7.59
Rot. Bonds11

About 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid

6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid (PubChem CID 162827397) has the molecular formula C43H60O7 and a molecular weight of 688.95 g/mol. Its IUPAC name is 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid.

Molecular Properties

Compound Name6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid
PubChem CID162827397
Molecular FormulaC43H60O7
Molecular Weight688.95 g/mol
Exact Mass688.43
IUPAC Name6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid
SMILESCC(C)CCCC(=CC(O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C(C=Cc1ccccc1)C3O)C(=O)O
InChIInChI=1S/C43H60O7/c1-25(2)13-12-16-28(39(49)50)22-29(44)21-26(3)31-23-34(47)43(8)36-35(32(45)24-42(31,43)7)41(6)20-19-33(46)40(4,5)38(41)30(37(36)48)18-17-27-14-10-9-11-15-27/h9-11,14-15,17-18,22,25-26,29-31,34,37-38,44,47-48H,12-13,16,19-21,23-24H2,1-8H3,(H,49,50)
InChIKeyHJDFHKBPJUBSJK-UHFFFAOYSA-N
XLogP7.59
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.95
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid?
The IUPAC name of 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid (CID 162827397) is 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid.
What is the SMILES notation for 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid?
The canonical SMILES for 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid is CC(C)CCCC(=CC(O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1C(C=Cc1ccccc1)C3O)C(=O)O.
What is the InChIKey of 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid?
The InChIKey is HJDFHKBPJUBSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O7/c1-25(2)13-12-16-28(39(49)50)22-29(44)21-26(3)31-23-34(47)43(8)36-35(32(45)24-42(31,43)7)41(6)20-19-33(46)40(4,5)38(41)30(37(36)48)18-17-27-14-10-9-11-15-27/h9-11,14-15,17-18,22,25-26,29-31,34,37-38,44,47-48H,12-13,16,19-21,23-24H2,1-8H3,(H,49,50).
What are the key properties of 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid?
6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid has a molecular weight of 688.95 g/mol, XLogP of 7.59, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-6-(2-phenylethenyl)-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-(4-methylpentyl)hept-2-enoic acid is sourced from PubChem (CID 162827397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).