(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane

C21H36O2 — CID 160960267

IUPAC(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane
SMILESCC.C[C@@]12C[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3C[C@H]1CC[C@]21CO1
InChIInChI=1S/C19H30O2.C2H6/c1-18-10-13-3-2-12-8-15(20)4-5-16(12)17(13)9-14(18)6-7-19(18)11-21-19;1-2/h12-17,20H,2-11H2,1H3;1-2H3/t12-,13+,14-,15-,16+,17+,18-,19+;/m1./s1
InChIKeySWXPQJBUSSIKJN-WOAVTCDOSA-N
MW320.52 g/mol
LogP4.80
Rot. Bonds

About (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane

(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane (PubChem CID 160960267) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane.

Molecular Properties

Compound Name(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane
PubChem CID160960267
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane
SMILESCC.C[C@@]12C[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3C[C@H]1CC[C@]21CO1
InChIInChI=1S/C19H30O2.C2H6/c1-18-10-13-3-2-12-8-15(20)4-5-16(12)17(13)9-14(18)6-7-19(18)11-21-19;1-2/h12-17,20H,2-11H2,1H3;1-2H3/t12-,13+,14-,15-,16+,17+,18-,19+;/m1./s1
InChIKeySWXPQJBUSSIKJN-WOAVTCDOSA-N
XLogP4.80
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane with MolForge

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Related Compounds

(1S,3aS,4aR,5aS,7R,9aR,10aR,11aS)-11a-methylspiro[3,3a,4,4a,5,5a,6,7,8,9,9a,10,10a,11-tetradecahydro-2H-cyclopenta[b]anthracene-1,2'-oxirane]-7-ol
CID 24807806
(3S,6aR,7aS,10aS,11aR,11bR)-3-hydroxy-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-one
CID 90396148
(3S,5aR,6aR,8S,10aS,11aR,11bS)-3a-methylspiro[2,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracene-3,2'-oxirane]-8-ol
CID 130321146
(3aS,5aR,6aR,8S,10aS,11aR,11bS)-3a-methylspiro[2,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracene-3,2'-oxirane]-8-ol
CID 126552269
(3S,4aS,6aR,7aS,10aS,11aR,11bR)-7a-methyl-8-methylidene-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
CID 90396144
1-[(1R,2S,6S,7S,10R,11S,14R,16S)-14-hydroxy-7-methyl-6-pentacyclo[8.8.0.02,7.04,6.011,16]octadecanyl]ethanone
CID 70635550
[(3R,4aS,7aR,8S,10aS,11aS)-3-hydroxy-7a-methyl-9-oxo-2,3,4,4a,5,6,6a,7,8,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-8-yl] acetate
CID 122676844
(3S,4aR,6aR,7aS,8Z,10aS,11aR,11bR)-8-(isocyanomethylidene)-7a-methyl-2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthren-3-ol
CID 123460145
ethane;1-(3-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 144732835
(3S,5S,8R,9R,13S,14S,16S)-3,16-dihydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 11300826
(3S,8R,9R,10S,13S,14S,17R)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57147105
(5R,8R,9R,10S,13S,14S,17S)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 142913012

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane?
The IUPAC name of (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane (CID 160960267) is (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane.
What is the SMILES notation for (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane?
The canonical SMILES for (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane is CC.C[C@@]12C[C@@H]3CC[C@@H]4C[C@H](O)CC[C@@H]4[C@H]3C[C@H]1CC[C@]21CO1.
What is the InChIKey of (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane?
The InChIKey is SWXPQJBUSSIKJN-WOAVTCDOSA-N. The full InChI is InChI=1S/C19H30O2.C2H6/c1-18-10-13-3-2-12-8-15(20)4-5-16(12)17(13)9-14(18)6-7-19(18)11-21-19;1-2/h12-17,20H,2-11H2,1H3;1-2H3/t12-,13+,14-,15-,16+,17+,18-,19+;/m1./s1.
What are the key properties of (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane?
(3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane has a molecular weight of 320.52 g/mol, XLogP of 4.80, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,6aS,7aR,8R,10aR,11aS,11bS)-7a-methylspiro[2,3,4,4a,5,6,6a,7,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[b]phenanthrene-8,2'-oxirane]-3-ol;ethane is sourced from PubChem (CID 160960267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).