(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

C23H38O2 — CID 122452673

IUPAC(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
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C
InChIInChI=1S/C23H38O2/c1-5-16-7-9-19-18-8-6-17-14-21(2,24)12-13-23(17,15-25-4)20(18)10-11-22(16,19)3/h5,17-20,24H,6-15H2,1-4H3/b16-5-/t17-,18+,19+,20+,21-,22-,23-/m1/s1
InChIKeyDMVWQVNPFKRINX-SAZFDNAQSA-N
MW346.56 g/mol
LogP5.35
Rot. Bonds2

About (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

(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 (PubChem CID 122452673) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122452673
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name(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
SMILESC/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C
InChIInChI=1S/C23H38O2/c1-5-16-7-9-19-18-8-6-17-14-21(2,24)12-13-23(17,15-25-4)20(18)10-11-22(16,19)3/h5,17-20,24H,6-15H2,1-4H3/b16-5-/t17-,18+,19+,20+,21-,22-,23-/m1/s1
InChIKeyDMVWQVNPFKRINX-SAZFDNAQSA-N
XLogP5.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(3R,5S,8R,9S,10R,13S,14S)-3-hydroxy-3,13-dimethyl-10-(phosphanyloxymethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 122485179
(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
10-(ethoxymethyl)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123795725
(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
2-bromo-1-[(3R,5S,8S,9S,10R,13S,14S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 156626717
2-bromo-1-[(3R,5S,8S,9S,10R,13S,17S)-3-hydroxy-10-(methoxymethyl)-3,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 144797541
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@]4(COC)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is DMVWQVNPFKRINX-SAZFDNAQSA-N. The full InChI is InChI=1S/C23H38O2/c1-5-16-7-9-19-18-8-6-17-14-21(2,24)12-13-23(17,15-25-4)20(18)10-11-22(16,19)3/h5,17-20,24H,6-15H2,1-4H3/b16-5-/t17-,18+,19+,20+,21-,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.56 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122452673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).