(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

C19H30O2 — CID 24807806

IUPAC(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
SMILESC[C@]12C[C@H]3C[C@H]4CC[C@@H](O)C[C@@H]4C[C@@H]3C[C@@H]1CC[C@@]21CO1
InChIInChI=1S/C19H30O2/c1-18-10-15-6-12-2-3-17(20)9-14(12)7-13(15)8-16(18)4-5-19(18)11-21-19/h12-17,20H,2-11H2,1H3/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1
InChIKeyPLESDGJNPFSHNZ-DERWZFJFSA-N
MW290.45 g/mol
LogP3.77
Rot. Bonds

About (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

(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 (PubChem CID 24807806) has the molecular formula C19H30O2 and a molecular weight of 290.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24807806
Molecular FormulaC19H30O2
Molecular Weight290.45 g/mol
Exact Mass290.22
IUPAC Name(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
SMILESC[C@]12C[C@H]3C[C@H]4CC[C@@H](O)C[C@@H]4C[C@@H]3C[C@@H]1CC[C@@]21CO1
InChIInChI=1S/C19H30O2/c1-18-10-15-6-12-2-3-17(20)9-14(12)7-13(15)8-16(18)4-5-19(18)11-21-19/h12-17,20H,2-11H2,1H3/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1
InChIKeyPLESDGJNPFSHNZ-DERWZFJFSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@H]3C[C@H]4CC[C@@H](O)C[C@@H]4C[C@@H]3C[C@@H]1CC[C@@]21CO1.
What is the InChIKey of (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?
The InChIKey is PLESDGJNPFSHNZ-DERWZFJFSA-N. The full InChI is InChI=1S/C19H30O2/c1-18-10-15-6-12-2-3-17(20)9-14(12)7-13(15)8-16(18)4-5-19(18)11-21-19/h12-17,20H,2-11H2,1H3/t12-,13-,14+,15-,16+,17-,18+,19-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 24807806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).