(3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol

C26H44O2 — CID 149478068

IUPAC(3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESCC=C1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C26H44O2/c1-6-8-16(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-17(27)15-22(26)18(7-2)24(23)28/h7,16-17,19-24,27-28H,6,8-15H2,1-5H3/t16-,17-,19-,20?,21?,22?,23?,24?,25-,26-/m1/s1
InChIKeyZCRUNEAQOQSXKH-GSCRCKGBSA-N
MW388.64 g/mol
LogP5.97
Rot. Bonds3

About (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol

(3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol (PubChem CID 149478068) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
PubChem CID149478068
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name(3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol
SMILESCC=C1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC)[C@@]2(C)CC[C@@H](O)CC12
InChIInChI=1S/C26H44O2/c1-6-8-16(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-17(27)15-22(26)18(7-2)24(23)28/h7,16-17,19-24,27-28H,6,8-15H2,1-5H3/t16-,17-,19-,20?,21?,22?,23?,24?,25-,26-/m1/s1
InChIKeyZCRUNEAQOQSXKH-GSCRCKGBSA-N
XLogP5.97
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(4R)-4-[(3S,6Z)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 142307993
benzyl (4R)-4-[(3R,6E,10R,13R,17R)-6-ethylidene-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 158801694
(10S,13R,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 90142459
(3R,10S,13R)-10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70998507
(3S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151305024
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212
(4R)-4-[(3R,10R,13R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 173478014
10,13-dimethyl-17-pentan-2-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 22267037
4-[(3R,6E)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 145341183
(3R,17R)-10,13-dimethyl-17-(5-methylhexan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 59305823
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 53477700
(3S,8S,9S,10R,13R,14S,17R)-6,7,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 141148812

Frequently Asked Questions

What is the IUPAC name of (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol (CID 149478068) is (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol is CC=C1C(O)C2C(CC[C@@]3(C)C2CC[C@@H]3[C@H](C)CCC)[C@@]2(C)CC[C@@H](O)CC12.
What is the InChIKey of (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is ZCRUNEAQOQSXKH-GSCRCKGBSA-N. The full InChI is InChI=1S/C26H44O2/c1-6-8-16(3)19-9-10-20-23-21(12-14-25(19,20)4)26(5)13-11-17(27)15-22(26)18(7-2)24(23)28/h7,16-17,19-24,27-28H,6,8-15H2,1-5H3/t16-,17-,19-,20?,21?,22?,23?,24?,25-,26-/m1/s1.
What are the key properties of (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol?
(3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 388.64 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S,10R,13R,17R)-6-ethylidene-10,13-dimethyl-17-[(2R)-pentan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 149478068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).