6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

C29H42O7 — CID 59595647

IUPAC6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILESCC(CC(=O)CC(C)[C@H]1CC(=O)[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1C[C@@H]3O)C(=O)O
InChIInChI=1S/C29H42O7/c1-14(9-16(30)10-15(2)26(35)36)17-11-19(32)24-23-18(31)12-21-27(3,4)22(34)7-8-28(21,5)25(23)20(33)13-29(17,24)6/h14-15,17-18,21-22,24,31,34H,7-13H2,1-6H3,(H,35,36)/t14?,15?,17-,18+,21?,22+,24+,28+,29-/m1/s1
InChIKeyJLFXEDLGDDWQPQ-GMIWYGENSA-N
MW502.65 g/mol
LogP3.74
Rot. Bonds6

About 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid (PubChem CID 59595647) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid.

Molecular Properties

Compound Name6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
PubChem CID59595647
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
SMILESCC(CC(=O)CC(C)[C@H]1CC(=O)[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1C[C@@H]3O)C(=O)O
InChIInChI=1S/C29H42O7/c1-14(9-16(30)10-15(2)26(35)36)17-11-19(32)24-23-18(31)12-21-27(3,4)22(34)7-8-28(21,5)25(23)20(33)13-29(17,24)6/h14-15,17-18,21-22,24,31,34H,7-13H2,1-6H3,(H,35,36)/t14?,15?,17-,18+,21?,22+,24+,28+,29-/m1/s1
InChIKeyJLFXEDLGDDWQPQ-GMIWYGENSA-N
XLogP3.74
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The IUPAC name of 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid (CID 59595647) is 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid.
What is the SMILES notation for 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The canonical SMILES for 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid is CC(CC(=O)CC(C)[C@H]1CC(=O)[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)C1C[C@@H]3O)C(=O)O.
What is the InChIKey of 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
The InChIKey is JLFXEDLGDDWQPQ-GMIWYGENSA-N. The full InChI is InChI=1S/C29H42O7/c1-14(9-16(30)10-15(2)26(35)36)17-11-19(32)24-23-18(31)12-21-27(3,4)22(34)7-8-28(21,5)25(23)20(33)13-29(17,24)6/h14-15,17-18,21-22,24,31,34H,7-13H2,1-6H3,(H,35,36)/t14?,15?,17-,18+,21?,22+,24+,28+,29-/m1/s1.
What are the key properties of 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid?
6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid has a molecular weight of 502.65 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,7S,10S,13R,14R,17R)-3,7-dihydroxy-4,4,10,13-tetramethyl-11,15-dioxo-1,2,3,5,6,7,12,14,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid is sourced from PubChem (CID 59595647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).