3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione

C30H48O4 — CID 139665941

IUPAC3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione
SMILESCC(=O)C(C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(O)(C(C)=O)C(C)=O
InChIInChI=1S/C30H48O4/c1-18(17-27(19(2)31)30(34,20(3)32)21(4)33)24-12-13-25-23-11-10-22-9-7-8-15-28(22,5)26(23)14-16-29(24,25)6/h18,22-27,34H,7-17H2,1-6H3/t18-,22?,23+,24-,25+,26+,27?,28+,29-/m1/s1
InChIKeyCPGVTUXPDSYXGK-FDZWIJCZSA-N
MW472.71 g/mol
LogP6.18
Rot. Bonds7

About 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione

3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione (PubChem CID 139665941) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione.

Molecular Properties

Compound Name3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione
PubChem CID139665941
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione
SMILESCC(=O)C(C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(O)(C(C)=O)C(C)=O
InChIInChI=1S/C30H48O4/c1-18(17-27(19(2)31)30(34,20(3)32)21(4)33)24-12-13-25-23-11-10-22-9-7-8-15-28(22,5)26(23)14-16-29(24,25)6/h18,22-27,34H,7-17H2,1-6H3/t18-,22?,23+,24-,25+,26+,27?,28+,29-/m1/s1
InChIKeyCPGVTUXPDSYXGK-FDZWIJCZSA-N
XLogP6.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione with MolForge

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Related Compounds

potassium (4R)-2-amino-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141194338
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
CID 67422765
17-[(2R)-butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145358699
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dihydroxy-2-(trihydroxymethyl)heptanoic acid
CID 142421274
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-one
CID 22817649
(6R)-6-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-one
CID 101016895
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-ol
CID 21263896
(3R)-3-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;ethane
CID 144617035
4-[(5S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 130392407
2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-amine
CID 163460070
(7R)-7-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyloctan-3-ol
CID 142116135
(6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-(trihydroxymethyl)heptanoic acid
CID 71352640

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione?
The IUPAC name of 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione (CID 139665941) is 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione.
What is the SMILES notation for 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione?
The canonical SMILES for 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione is CC(=O)C(C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(O)(C(C)=O)C(C)=O.
What is the InChIKey of 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione?
The InChIKey is CPGVTUXPDSYXGK-FDZWIJCZSA-N. The full InChI is InChI=1S/C30H48O4/c1-18(17-27(19(2)31)30(34,20(3)32)21(4)33)24-12-13-25-23-11-10-22-9-7-8-15-28(22,5)26(23)14-16-29(24,25)6/h18,22-27,34H,7-17H2,1-6H3/t18-,22?,23+,24-,25+,26+,27?,28+,29-/m1/s1.
What are the key properties of 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione?
3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione has a molecular weight of 472.71 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-[(2R)-2-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]-3-hydroxyhexane-2,5-dione is sourced from PubChem (CID 139665941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).