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

C23H36O3 — CID 11868958

IUPAC[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H36O3/c1-15(24)23(26-16(2)25)13-12-22(4)17(14-23)7-8-18-19-6-5-10-21(19,3)11-9-20(18)22/h17-20H,5-14H2,1-4H3/t17-,18+,19+,20-,21-,22-,23-/m0/s1
InChIKeyPISMGMNRZZPIQZ-OGNUZGJXSA-N
MW360.54 g/mol
LogP5.31
Rot. Bonds2

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

[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 11868958) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID11868958
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C23H36O3/c1-15(24)23(26-16(2)25)13-12-22(4)17(14-23)7-8-18-19-6-5-10-21(19,3)11-9-20(18)22/h17-20H,5-14H2,1-4H3/t17-,18+,19+,20-,21-,22-,23-/m0/s1
InChIKeyPISMGMNRZZPIQZ-OGNUZGJXSA-N
XLogP5.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3S,5S,8S,9S,10S,13S,14S)-3-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 167490487
[(2S,4R,6R,8S,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-6-yl] acetate
CID 50925604
[2-[(3S,5S,8R,9S,10S,13S,14S)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 71620659
[2-[(3R,5R,8R,9S,10S,13R,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 11868090
[2-[(3S,5S,8S,9R,10S,13S,14R)-3-acetyloxy-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-oxoethyl] acetate
CID 124768962
(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162452996
(5R,8R,9R,10S,13R,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 638018
(5S,8R,9R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 124896388
(8S,9R,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 57064082
(8S,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154342396
(3R,5R,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 11877123
(5S,8R,10R,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 90350243

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 11868958) is [(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@]1(C(C)=O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CCC[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is PISMGMNRZZPIQZ-OGNUZGJXSA-N. The full InChI is InChI=1S/C23H36O3/c1-15(24)23(26-16(2)25)13-12-22(4)17(14-23)7-8-18-19-6-5-10-21(19,3)11-9-20(18)22/h17-20H,5-14H2,1-4H3/t17-,18+,19+,20-,21-,22-,23-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 360.54 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14R)-3-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 11868958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).