(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

C18H28O2 — CID 90410403

IUPAC(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
SMILESC[C@@]12CC[C@H]3C[C@H]4C[C@H](O)CC[C@@H]4C[C@@H]3[C@H]1CC(=O)C2
InChIInChI=1S/C18H28O2/c1-18-5-4-12-6-13-7-14(19)3-2-11(13)8-16(12)17(18)9-15(20)10-18/h11-14,16-17,19H,2-10H2,1H3/t11-,12+,13+,14-,16+,17-,18+/m1/s1
InChIKeyBUCRQWHEHYTEIG-YEJXPRSCSA-N
MW276.42 g/mol
LogP3.57
Rot. Bonds

About (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

(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 (PubChem CID 90410403) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90410403
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(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
SMILESC[C@@]12CC[C@H]3C[C@H]4C[C@H](O)CC[C@@H]4C[C@@H]3[C@H]1CC(=O)C2
InChIInChI=1S/C18H28O2/c1-18-5-4-12-6-13-7-14(19)3-2-11(13)8-16(12)17(18)9-15(20)10-18/h11-14,16-17,19H,2-10H2,1H3/t11-,12+,13+,14-,16+,17-,18+/m1/s1
InChIKeyBUCRQWHEHYTEIG-YEJXPRSCSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CC[C@H]3C[C@H]4C[C@H](O)CC[C@@H]4C[C@@H]3[C@H]1CC(=O)C2.
What is the InChIKey of (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?
The InChIKey is BUCRQWHEHYTEIG-YEJXPRSCSA-N. The full InChI is InChI=1S/C18H28O2/c1-18-5-4-12-6-13-7-14(19)3-2-11(13)8-16(12)17(18)9-15(20)10-18/h11-14,16-17,19H,2-10H2,1H3/t11-,12+,13+,14-,16+,17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 276.42 g/mol, XLogP of 3.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90410403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).