[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate

C23H36O5 — CID 125033607

IUPAC[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(O)C(C)=O)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]21
InChIInChI=1S/C23H36O5/c1-13(24)23(27)10-8-18-17-6-5-15-11-16(26)7-9-21(15,3)20(17)19(28-14(2)25)12-22(18,23)4/h15-20,26-27H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,20+,21+,22-,23+/m1/s1
InChIKeyCPEVNTJVZGPMQR-VJFNCAHTSA-N
MW392.54 g/mol
LogP3.25
Rot. Bonds2

About [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate

[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate (PubChem CID 125033607) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate.

Molecular Properties

Compound Name[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
PubChem CID125033607
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(O)C(C)=O)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]21
InChIInChI=1S/C23H36O5/c1-13(24)23(27)10-8-18-17-6-5-15-11-16(26)7-9-21(15,3)20(17)19(28-14(2)25)12-22(18,23)4/h15-20,26-27H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,20+,21+,22-,23+/m1/s1
InChIKeyCPEVNTJVZGPMQR-VJFNCAHTSA-N
XLogP3.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate with MolForge

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Related Compounds

[(3S,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyloxy-3-hydroxy-10,13-dimethyl-17-propanoyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 70537145
[(3R,8S,9S,10S,11R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-11-propanoyloxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 154336258
2-hydroxy-1-[(3R,5S,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 134688051
2-hydroxy-1-[(3R,5R,8S,9R,10S,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129449681
[(3R,5S,8S,9R,10R,11R,13S,14R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] acetate
CID 125031493
(8S,9S,10S,13S,14S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 57375778
[(2S)-2-hydroxy-2-[(3R,5S,8S,9R,10S,11R,13R,14R,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030810
[(8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] prop-2-enoate
CID 70586511
1-[(3R,5S,8S,9S,10S,11R,13S,14S,16R,17R)-3,11,17-trihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 7213433
[(3R,5S,8S,9S,10S,11S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-iodoacetate
CID 86736867
(17-acetyl-11-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 541255
[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735

Frequently Asked Questions

What is the IUPAC name of [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The IUPAC name of [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate (CID 125033607) is [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate.
What is the SMILES notation for [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The canonical SMILES for [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate is CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@]2(O)C(C)=O)[C@@H]2CC[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]21.
What is the InChIKey of [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
The InChIKey is CPEVNTJVZGPMQR-VJFNCAHTSA-N. The full InChI is InChI=1S/C23H36O5/c1-13(24)23(27)10-8-18-17-6-5-15-11-16(26)7-9-21(15,3)20(17)19(28-14(2)25)12-22(18,23)4/h15-20,26-27H,5-12H2,1-4H3/t15-,16-,17+,18-,19-,20+,21+,22-,23+/m1/s1.
What are the key properties of [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate?
[(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate has a molecular weight of 392.54 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R,8S,9R,10S,11R,13R,14R,17R)-17-acetyl-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-11-yl] acetate is sourced from PubChem (CID 125033607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).