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

C22H34O — CID 11141567

IUPAC(4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCCC[C@H]1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H34O/c1-4-6-15-7-5-13-21(2)17(15)9-8-16-18-10-11-20(23)22(18,3)14-12-19(16)21/h9,15-16,18-19H,4-8,10-14H2,1-3H3/t15-,16-,18-,19-,21-,22-/m0/s1
InChIKeyWBJFQBZYFHPGPY-AHFNSMAVSA-N
MW314.51 g/mol
LogP5.93
Rot. Bonds2

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

(4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 11141567) has the molecular formula C22H34O and a molecular weight of 314.51 g/mol. Its IUPAC name is (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID11141567
Molecular FormulaC22H34O
Molecular Weight314.51 g/mol
Exact Mass314.26
IUPAC Name(4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESCCC[C@H]1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C22H34O/c1-4-6-15-7-5-13-21(2)17(15)9-8-16-18-10-11-20(23)22(18,3)14-12-19(16)21/h9,15-16,18-19H,4-8,10-14H2,1-3H3/t15-,16-,18-,19-,21-,22-/m0/s1
InChIKeyWBJFQBZYFHPGPY-AHFNSMAVSA-N
XLogP5.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-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

(8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 101261732
(4S,8R,9S,10R,13S,14S)-4-ethyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 11001084
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-pentyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10688694
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
(6R,8R,9S,10R,13S,14S)-10,13-dimethyl-6-octyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 10572117
(3S,4R,8R,9S,10R,13S,14S)-4-ethynyl-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56630018
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447
(8R,9S,10R,13S,14S)-6-ethyl-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 21125678
(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,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-4-yl] hydrogen sulfate
CID 87753991
(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23644982
(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

Frequently Asked Questions

What is the IUPAC name of (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 11141567) is (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is CCC[C@H]1CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is WBJFQBZYFHPGPY-AHFNSMAVSA-N. The full InChI is InChI=1S/C22H34O/c1-4-6-15-7-5-13-21(2)17(15)9-8-16-18-10-11-20(23)22(18,3)14-12-19(16)21/h9,15-16,18-19H,4-8,10-14H2,1-3H3/t15-,16-,18-,19-,21-,22-/m0/s1.
What are the key properties of (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 314.51 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,9S,10R,13S,14S)-10,13-dimethyl-4-propyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11141567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).