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

C25H40O3 — CID 170414084

IUPAC(10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC1CC2C(CC[C@@]3(C)C2CC[C@@H]3CC2OCCO2)[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C25H40O3/c1-4-16-13-19-20-6-5-17(14-23-27-11-12-28-23)24(20,2)10-8-21(19)25(3)9-7-18(26)15-22(16)25/h16-17,19-23H,4-15H2,1-3H3/t16?,17-,19?,20?,21?,22?,24-,25-/m1/s1
InChIKeyGAXDPVWVJOGAJA-KUOYZSEQSA-N
MW388.59 g/mol
LogP5.61
Rot. Bonds3

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

(10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 170414084) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID170414084
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCCC1CC2C(CC[C@@]3(C)C2CC[C@@H]3CC2OCCO2)[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C25H40O3/c1-4-16-13-19-20-6-5-17(14-23-27-11-12-28-23)24(20,2)10-8-21(19)25(3)9-7-18(26)15-22(16)25/h16-17,19-23H,4-15H2,1-3H3/t16?,17-,19?,20?,21?,22?,24-,25-/m1/s1
InChIKeyGAXDPVWVJOGAJA-KUOYZSEQSA-N
XLogP5.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145178001
(17R)-17-(1,3-dioxolan-2-ylmethyl)-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione;ethane
CID 145403379
dimethyl 2-[2-[(6R)-6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl]propanedioate
CID 166647710
[(2S)-2-(6-ethyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)propyl] acetate
CID 145403386
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(5S,8R,9S,10R,13S,14S,17S)-6,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 154369286
6-ethyl-17-(4-hydroxybutyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144967358
N-[[(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3,17-dioxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]methyl]formamide
CID 86651507
(5R,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 22296021
(E)-3-[(3R,6S,9S,14S,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]prop-1-ene-1-sulfinamide
CID 145090246
(3R)-3-[(5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butanoic acid
CID 166677859
2-[(3R,5S,6S,8S,9S,10S,13R,14S)-6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylurea
CID 145092437

Frequently Asked Questions

What is the IUPAC name of (10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 170414084) is (10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CCC1CC2C(CC[C@@]3(C)C2CC[C@@H]3CC2OCCO2)[C@@]2(C)CCC(=O)CC12.
What is the InChIKey of (10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is GAXDPVWVJOGAJA-KUOYZSEQSA-N. The full InChI is InChI=1S/C25H40O3/c1-4-16-13-19-20-6-5-17(14-23-27-11-12-28-23)24(20,2)10-8-21(19)25(3)9-7-18(26)15-22(16)25/h16-17,19-23H,4-15H2,1-3H3/t16?,17-,19?,20?,21?,22?,24-,25-/m1/s1.
What are the key properties of (10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 388.59 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R,17R)-17-(1,3-dioxolan-2-ylmethyl)-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 170414084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).