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

C21H29O3- — CID 11868748

IUPAC2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate
SMILESC[C@]12CC=C(CC(=O)[O-])C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/p-1/t14-,15+,16-,17-,20-,21-/m0/s1
InChIKeyZMIHCYKKQDEVNI-FMZZOXHWSA-M
MW329.46 g/mol
LogP3.27
Rot. Bonds2

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

2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate (PubChem CID 11868748) has the molecular formula C21H29O3- and a molecular weight of 329.46 g/mol. Its IUPAC name is 2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate.

Molecular Properties

Compound Name2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate
PubChem CID11868748
Molecular FormulaC21H29O3-
Molecular Weight329.46 g/mol
Exact Mass329.21
IUPAC Name2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate
SMILESC[C@]12CC=C(CC(=O)[O-])C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H30O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/p-1/t14-,15+,16-,17-,20-,21-/m0/s1
InChIKeyZMIHCYKKQDEVNI-FMZZOXHWSA-M
XLogP3.27
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(5S,10S,13S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetic acid
CID 2754127
2-[(5S,8S,9R,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetic acid
CID 11868735
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
(3S,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 129371050
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
(3R,5S,8R,9S,10R,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 25322973
(3S,5S,10S,13S)-3-chloro-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 6708555

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate?
The IUPAC name of 2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate (CID 11868748) is 2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate.
What is the SMILES notation for 2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate?
The canonical SMILES for 2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate is C[C@]12CC=C(CC(=O)[O-])C[C@@H]1CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of 2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate?
The InChIKey is ZMIHCYKKQDEVNI-FMZZOXHWSA-M. The full InChI is InChI=1S/C21H30O3/c1-20-9-7-13(12-19(23)24)11-14(20)3-4-15-16-5-6-18(22)21(16,2)10-8-17(15)20/h7,14-17H,3-6,8-12H2,1-2H3,(H,23,24)/p-1/t14-,15+,16-,17-,20-,21-/m0/s1.
What are the key properties of 2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate?
2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate has a molecular weight of 329.46 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,8S,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]acetate is sourced from PubChem (CID 11868748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).