(3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C24H40O3 — CID 159390755

IUPAC(3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@]4(COC)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O3/c1-5-17-7-9-20-19-8-6-18-14-23(25,15-26-3)12-13-24(18,16-27-4)21(19)10-11-22(17,20)2/h5,18-21,25H,6-16H2,1-4H3/t18-,19-,20-,21-,22+,23+,24+/m0/s1
InChIKeyJHEQXAACXPFATD-OLHXEVPXSA-N
MW376.58 g/mol
LogP4.98
Rot. Bonds4

About (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 159390755) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID159390755
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@]4(COC)[C@H]3CC[C@]12C
InChIInChI=1S/C24H40O3/c1-5-17-7-9-20-19-8-6-18-14-23(25,15-26-3)12-13-24(18,16-27-4)21(19)10-11-22(17,20)2/h5,18-21,25H,6-16H2,1-4H3/t18-,19-,20-,21-,22+,23+,24+/m0/s1
InChIKeyJHEQXAACXPFATD-OLHXEVPXSA-N
XLogP4.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3R,5R,8S,9S,10R,13S,14S,17Z)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122452673
ethane;(3S,10R,13S,17E)-17-ethylidene-10-(methoxymethyl)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 144797492
(5R,8R,9S,10S,13S,14S)-10-ethyl-3-hydroxy-3-(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 170228799
(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
(17Z)-17-ethylidene-3,13-dimethyl-10-(propan-2-yloxymethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 145142679
(5'R,8'R,9'S,10'S,13'S,14'S)-10'-ethyl-17'-ethylidene-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]
CID 157161493
(5R,8R,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 130378610
(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
(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)-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,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,8S,10S,13S,17S)-10-ethyl-17-(1-hydroxyethyl)-3-(methoxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 142612868

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 159390755) is (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@](O)(COC)CC[C@]4(COC)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is JHEQXAACXPFATD-OLHXEVPXSA-N. The full InChI is InChI=1S/C24H40O3/c1-5-17-7-9-20-19-8-6-18-14-23(25,15-26-3)12-13-24(18,16-27-4)21(19)10-11-22(17,20)2/h5,18-21,25H,6-16H2,1-4H3/t18-,19-,20-,21-,22+,23+,24+/m0/s1.
What are the key properties of (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 376.58 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8S,9S,10R,13S,14S)-17-ethylidene-3,10-bis(methoxymethyl)-13-methyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 159390755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).