(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C22H32O2 — CID 71187748

IUPAC(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(=O)C[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C22H32O2/c1-14(23)12-15-8-10-21(2)16(13-15)4-5-17-18-6-7-20(24)22(18,3)11-9-19(17)21/h4,15,17-19H,5-13H2,1-3H3/t15-,17+,18+,19+,21+,22+/m1/s1
InChIKeyYUKJDLJRFDLPAY-JDIKAJTASA-N
MW328.50 g/mol
LogP5.11
Rot. Bonds2

About (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 71187748) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID71187748
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(=O)C[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIInChI=1S/C22H32O2/c1-14(23)12-15-8-10-21(2)16(13-15)4-5-17-18-6-7-20(24)22(18,3)11-9-19(17)21/h4,15,17-19H,5-13H2,1-3H3/t15-,17+,18+,19+,21+,22+/m1/s1
InChIKeyYUKJDLJRFDLPAY-JDIKAJTASA-N
XLogP5.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,8R,9S,10R,13S,14S)-3-(fluoromethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 54455472
3-[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]-2,2-dimethylpropanoic acid
CID 138593441
(3S,8R,9S,10R,13S,14S)-3-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 40551375
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
(3S,8S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23968375
(3R,8R,9S,10R,13S,14S)-3-chloro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 13252866
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;propanoic acid
CID 175066347
(10R,13S)-3-iodo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 89214920
(3S,8S,9R,10R,13S,14R)-3-fluoro-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 124921049
bis[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] butanedioate
CID 67415839
(8R,9R,10R,13S,14S)-3-(2-hydroxyethylsulfanyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56981335

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 71187748) is (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CC(=O)C[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.
What is the InChIKey of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is YUKJDLJRFDLPAY-JDIKAJTASA-N. The full InChI is InChI=1S/C22H32O2/c1-14(23)12-15-8-10-21(2)16(13-15)4-5-17-18-6-7-20(24)22(18,3)11-9-19(17)21/h4,15,17-19H,5-13H2,1-3H3/t15-,17+,18+,19+,21+,22+/m1/s1.
What are the key properties of (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 328.50 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-(2-oxopropyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71187748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).