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

C22H36O2 — CID 11313581

IUPAC(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCCO[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/C22H36O2/c1-4-13-24-16-9-11-21(2)15(14-16)5-6-17-18-7-8-20(23)22(18,3)12-10-19(17)21/h15-19H,4-14H2,1-3H3/t15?,16-,17+,18+,19+,21+,22+/m1/s1
InChIKeyMBUCBKWHVREBFB-VEXUSUTISA-N
MW332.53 g/mol
LogP5.39
Rot. Bonds3

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

(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 11313581) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID11313581
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCCCO[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/C22H36O2/c1-4-13-24-16-9-11-21(2)15(14-16)5-6-17-18-7-8-20(23)22(18,3)12-10-19(17)21/h15-19H,4-14H2,1-3H3/t15?,16-,17+,18+,19+,21+,22+/m1/s1
InChIKeyMBUCBKWHVREBFB-VEXUSUTISA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 92786
Alphaxalone
CID 104845
Ganaxolone
CID 6918305
Dromostanolone
CID 6011
Epiandrosterone
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Isopregnanolone
CID 92787
Etiocholanolone
CID 5880
Dromostanolone Propionate
CID 224004

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 11313581) is (3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CCCO[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 (3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is MBUCBKWHVREBFB-VEXUSUTISA-N. The full InChI is InChI=1S/C22H36O2/c1-4-13-24-16-9-11-21(2)15(14-16)5-6-17-18-7-8-20(23)22(18,3)12-10-19(17)21/h15-19H,4-14H2,1-3H3/t15?,16-,17+,18+,19+,21+,22+/m1/s1.
What are the key properties of (3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 332.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxy-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 11313581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).