[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C23H32O5 — CID 57265171

IUPAC[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C=C[C@@]2(C)C(CC(=O)[C@@H]3[C@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C23H32O5/c1-13(24)27-16-7-9-22(3)15(11-16)12-19(26)21-17-5-6-20(28-14(2)25)23(17,4)10-8-18(21)22/h7,9,15-18,20-21H,5-6,8,10-12H2,1-4H3/t15?,16?,17-,18+,20?,21-,22-,23-/m0/s1
InChIKeyCEQJQPKZRPSWPO-CUFHAXJCSA-N
MW388.50 g/mol
LogP3.85
Rot. Bonds2

About [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 57265171) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID57265171
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)OC1C=C[C@@]2(C)C(CC(=O)[C@@H]3[C@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C23H32O5/c1-13(24)27-16-7-9-22(3)15(11-16)12-19(26)21-17-5-6-20(28-14(2)25)23(17,4)10-8-18(21)22/h7,9,15-18,20-21H,5-6,8,10-12H2,1-4H3/t15?,16?,17-,18+,20?,21-,22-,23-/m0/s1
InChIKeyCEQJQPKZRPSWPO-CUFHAXJCSA-N
XLogP3.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(3R,5R,8R,9S,10S,13R,14R,17R)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125030690
[(3S,5S,8R,9S,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891936
[(3S,5R,8S,9R,10S,13R,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124904752
[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 67559408
[(2R,5R,8R,9R,10S,13R,14R,17R)-2-acetyloxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 124897116
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154186895
[(3R,8R,9R,10R,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11891929
[(10R,13S,17S)-4,10,13-trimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 163656768
[(5S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 125028130
[(2S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-2-(2,2,2-trifluoroacetyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 92856241
(17-hydroxy-10,13,17-trimethyl-3,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 4003336
(3-acetyloxy-4,4,10,13-tetramethyl-7-oxo-2,3,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 541199

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 57265171) is [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1C=C[C@@]2(C)C(CC(=O)[C@@H]3[C@H]2CC[C@]2(C)C(OC(C)=O)CC[C@@H]32)C1.
What is the InChIKey of [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is CEQJQPKZRPSWPO-CUFHAXJCSA-N. The full InChI is InChI=1S/C23H32O5/c1-13(24)27-16-7-9-22(3)15(11-16)12-19(26)21-17-5-6-20(28-14(2)25)23(17,4)10-8-18(21)22/h7,9,15-18,20-21H,5-6,8,10-12H2,1-4H3/t15?,16?,17-,18+,20?,21-,22-,23-/m0/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 388.50 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-3-acetyloxy-10,13-dimethyl-7-oxo-3,4,5,6,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 57265171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).