7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid

C31H42O7 — CID 10459540

IUPAC7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
SMILESC[C@]12CC[C@H](OC(=O)CCCCCC(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C31H42O7/c1-29-15-12-22(38-28(35)7-5-3-4-6-26(32)33)18-21(29)9-10-25-24(29)13-16-30(2)23(14-17-31(25,30)36)20-8-11-27(34)37-19-20/h8,11,18-19,22-25,36H,3-7,9-10,12-17H2,1-2H3,(H,32,33)/t22-,23+,24-,25+,29-,30+,31-/m0/s1
InChIKeyGMPIVEIDAWWLDW-CHEOCJOWSA-N
MW526.67 g/mol
LogP5.75
Rot. Bonds8

About 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid

7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid (PubChem CID 10459540) has the molecular formula C31H42O7 and a molecular weight of 526.67 g/mol. Its IUPAC name is 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid.

Molecular Properties

Compound Name7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
PubChem CID10459540
Molecular FormulaC31H42O7
Molecular Weight526.67 g/mol
Exact Mass526.29
IUPAC Name7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid
SMILESC[C@]12CC[C@H](OC(=O)CCCCCC(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChIInChI=1S/C31H42O7/c1-29-15-12-22(38-28(35)7-5-3-4-6-26(32)33)18-21(29)9-10-25-24(29)13-16-30(2)23(14-17-31(25,30)36)20-8-11-27(34)37-19-20/h8,11,18-19,22-25,36H,3-7,9-10,12-17H2,1-2H3,(H,32,33)/t22-,23+,24-,25+,29-,30+,31-/m0/s1
InChIKeyGMPIVEIDAWWLDW-CHEOCJOWSA-N
XLogP5.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.67
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid with MolForge

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Related Compounds

[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 138469292
[(8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-hydroxypyrrolidine-1-carboxylate
CID 155269178
6-[[(3S,5R,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-6-oxohexanoic acid
CID 5315527
[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]carbamate
CID 140590129
5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 87370308
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143939780
[(3S,5S,8R,9S,10S,13R,14S,17R)-5,10,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 14-hydroxytetradecanoate
CID 171119011
[(3S,4R,5S)-3-benzoyloxy-2-[[(3S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-5-methyloxan-4-yl] benzoate
CID 163617061
ethane;5-[(3E,8R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143729142
5-[(3E)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 143729159
5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 24988435
5-[(10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one;5-[(10R,13R,14S,17R)-14-hydroxy-3-methoxyimino-10,13-dimethyl-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 162072033

Frequently Asked Questions

What is the IUPAC name of 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid?
The IUPAC name of 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid (CID 10459540) is 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid.
What is the SMILES notation for 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid?
The canonical SMILES for 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid is C[C@]12CC[C@H](OC(=O)CCCCCC(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.
What is the InChIKey of 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid?
The InChIKey is GMPIVEIDAWWLDW-CHEOCJOWSA-N. The full InChI is InChI=1S/C31H42O7/c1-29-15-12-22(38-28(35)7-5-3-4-6-26(32)33)18-21(29)9-10-25-24(29)13-16-30(2)23(14-17-31(25,30)36)20-8-11-27(34)37-19-20/h8,11,18-19,22-25,36H,3-7,9-10,12-17H2,1-2H3,(H,32,33)/t22-,23+,24-,25+,29-,30+,31-/m0/s1.
What are the key properties of 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid?
7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid has a molecular weight of 526.67 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-7-oxoheptanoic acid is sourced from PubChem (CID 10459540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).