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

C25H42O3 — CID 142094554

IUPAC(3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/C=C1/CCC2C3C(OC(C)(C)OC)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C25H42O3/c1-7-16-8-9-19-22-20(11-13-24(16,19)4)25(5)12-10-18(26)14-17(25)15-21(22)28-23(2,3)27-6/h7,17-22,26H,8-15H2,1-6H3/b16-7-/t17?,18-,19?,20?,21?,22?,24-,25+/m1/s1
InChIKeyRFUOOOYTYKMMIE-WVQRKQSQSA-N
MW390.61 g/mol
LogP5.71
Rot. Bonds3

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

(3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 142094554) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is (3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID142094554
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name(3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC/C=C1/CCC2C3C(OC(C)(C)OC)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C25H42O3/c1-7-16-8-9-19-22-20(11-13-24(16,19)4)25(5)12-10-18(26)14-17(25)15-21(22)28-23(2,3)27-6/h7,17-22,26H,8-15H2,1-6H3/b16-7-/t17?,18-,19?,20?,21?,22?,24-,25+/m1/s1
InChIKeyRFUOOOYTYKMMIE-WVQRKQSQSA-N
XLogP5.71
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(3R,5R,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68516959
(3R,5S,8R,9S,10S,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 18653145
(5R,10S,13S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 59976913
(5R,10S,13S)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 54185399
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-(methoxymethylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70063164
(3R,5R,7R,8S,9R,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 125028379
(3S,6R,10S,13S,17Z)-17-ethylidene-3,6,7,10,13-pentamethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 161338233
(3R,5S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-3,7,10,13-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134179920
(3R,6R,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol
CID 142094530
(3R,6R,7R,10R,13S,17Z)-3-amino-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-6,7-diol;hydrochloride
CID 162314369
(3R,5S,8R,9S,10R,13S,14S,17Z)-17-ethylidene-10-(2-methoxyethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 174117959
(3R,5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-propylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 68514877

Frequently Asked Questions

What is the IUPAC name of (3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 142094554) is (3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is C/C=C1/CCC2C3C(OC(C)(C)OC)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of (3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is RFUOOOYTYKMMIE-WVQRKQSQSA-N. The full InChI is InChI=1S/C25H42O3/c1-7-16-8-9-19-22-20(11-13-24(16,19)4)25(5)12-10-18(26)14-17(25)15-21(22)28-23(2,3)27-6/h7,17-22,26H,8-15H2,1-6H3/b16-7-/t17?,18-,19?,20?,21?,22?,24-,25+/m1/s1.
What are the key properties of (3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 390.61 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,10S,13S,17Z)-17-ethylidene-7-(2-methoxypropan-2-yloxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142094554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).