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

C23H30O5 — CID 22217297

IUPAC[(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C
InChIInChI=1S/C23H30O5/c1-12(24)17-7-8-18-16-6-5-14-11-15(26)9-10-22(14,3)19(16)20(27)21(23(17,18)4)28-13(2)25/h11,16-19,21H,5-10H2,1-4H3/t16-,17+,18-,19+,21+,22-,23+/m0/s1
InChIKeyPOCMGIHPCDWXTB-TZEHSYAMSA-N
MW386.49 g/mol
LogP3.44
Rot. Bonds2

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

[(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (PubChem CID 22217297) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is [(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
PubChem CID22217297
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name[(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C
InChIInChI=1S/C23H30O5/c1-12(24)17-7-8-18-16-6-5-14-11-15(26)9-10-22(14,3)19(16)20(27)21(23(17,18)4)28-13(2)25/h11,16-19,21H,5-10H2,1-4H3/t16-,17+,18-,19+,21+,22-,23+/m0/s1
InChIKeyPOCMGIHPCDWXTB-TZEHSYAMSA-N
XLogP3.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

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

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Related Compounds

(8S,9S,10R,11R,12R,13R,14S,17S)-17-acetyl-11-hydroxy-10,12,13-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11954091
(1S,2S,4S,5S,6S,9S,10S,18R)-6-acetyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadec-13-en-15-one
CID 99576122
(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
[(8S,9S,10R,11R,13S,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 124898736
[(8R,9S,10R,11R,13S,14S,17S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 51722965
(8S,9S,10R,11R,12R,13S,14S,17S)-17-acetyl-12-chloro-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 24843131
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,16-dioxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 57176935

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?
The IUPAC name of [(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate (CID 22217297) is [(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?
The canonical SMILES for [(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is CC(=O)O[C@@H]1C(=O)[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C.
What is the InChIKey of [(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?
The InChIKey is POCMGIHPCDWXTB-TZEHSYAMSA-N. The full InChI is InChI=1S/C23H30O5/c1-12(24)17-7-8-18-16-6-5-14-11-15(26)9-10-22(14,3)19(16)20(27)21(23(17,18)4)28-13(2)25/h11,16-19,21H,5-10H2,1-4H3/t16-,17+,18-,19+,21+,22-,23+/m0/s1.
What are the key properties of [(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate?
[(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate has a molecular weight of 386.49 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,12S,13S,14S,17S)-17-acetyl-10,13-dimethyl-3,11-dioxo-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate is sourced from PubChem (CID 22217297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).