(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

C19H30O2 — CID 126552269

IUPAC(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
SMILESC[C@]12CC[C@@H]3C[C@@H]4C[C@@H](O)CC[C@H]4C[C@H]3[C@@H]1CCC21CO1
InChIInChI=1S/C19H30O2/c1-18-6-4-13-8-14-9-15(20)3-2-12(14)10-16(13)17(18)5-7-19(18)11-21-19/h12-17,20H,2-11H2,1H3/t12-,13+,14+,15-,16+,17-,18-,19?/m0/s1
InChIKeyXWIHVDBOAKPSAI-HUTACKQTSA-N
MW290.45 g/mol
LogP3.77
Rot. Bonds

About (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

(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 (PubChem CID 126552269) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126552269
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(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
SMILESC[C@]12CC[C@@H]3C[C@@H]4C[C@@H](O)CC[C@H]4C[C@H]3[C@@H]1CCC21CO1
InChIInChI=1S/C19H30O2/c1-18-6-4-13-8-14-9-15(20)3-2-12(14)10-16(13)17(18)5-7-19(18)11-21-19/h12-17,20H,2-11H2,1H3/t12-,13+,14+,15-,16+,17-,18-,19?/m0/s1
InChIKeyXWIHVDBOAKPSAI-HUTACKQTSA-N
XLogP3.77
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(3aS,5aS,6aS,8R,10aR,11aS,11bR)-8-hydroxy-3a-methyl-3,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-tetradecahydro-1H-cyclopenta[a]anthracen-2-one
CID 90410403
(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
(1S,2R,5R,7S,9S,11S,12S,15S,16S)-2,16-dimethylspiro[8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane-15,2'-oxirane]-5-ol
CID 99576205
(3S,5aS,6aS,8R,11bR)-3-(hydroxymethyl)-3-methyl-1,2,3a,4,5,5a,6,6a,7,8,9,10,10a,11,11a,11b-hexadecahydrocyclopenta[a]anthracen-8-ol
CID 126552287
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(3R,5S,13S,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10425036
(3R,5R,8R,9S,10S,13S,14R,17R)-17-ethynyl-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124935297

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@@H]3C[C@@H]4C[C@@H](O)CC[C@H]4C[C@H]3[C@@H]1CCC21CO1.
What is the InChIKey of (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?
The InChIKey is XWIHVDBOAKPSAI-HUTACKQTSA-N. The full InChI is InChI=1S/C19H30O2/c1-18-6-4-13-8-14-9-15(20)3-2-12(14)10-16(13)17(18)5-7-19(18)11-21-19/h12-17,20H,2-11H2,1H3/t12-,13+,14+,15-,16+,17-,18-,19?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 290.45 g/mol, XLogP of 3.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126552269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).