(6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one

C18H26O2 — CID 90679518

IUPAC(6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one
SMILESC[C@]12C[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3C[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H26O2/c1-18-10-12-3-2-11-8-14(19)5-6-15(11)16(12)9-13(18)4-7-17(18)20/h8,12-13,15-17,20H,2-7,9-10H2,1H3/t12-,13-,15+,16+,17-,18-/m0/s1
InChIKeyMUJXIYICDVNDRP-WXPQKEBOSA-N
MW274.40 g/mol
LogP3.49
Rot. Bonds

About (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one

(6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one (PubChem CID 90679518) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one.

Molecular Properties

Compound Name(6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one
PubChem CID90679518
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one
SMILESC[C@]12C[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3C[C@@H]1CC[C@@H]2O
InChIInChI=1S/C18H26O2/c1-18-10-12-3-2-11-8-14(19)5-6-15(11)16(12)9-13(18)4-7-17(18)20/h8,12-13,15-17,20H,2-7,9-10H2,1H3/t12-,13-,15+,16+,17-,18-/m0/s1
InChIKeyMUJXIYICDVNDRP-WXPQKEBOSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one with MolForge

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Related Compounds

(8R,9S,10S,13S,14S,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11875292
(8R,9S,10R,13S,14R,17R)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 7048586
ethane;17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 157026706
(4aR,4bS,7R,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389132
(4aR)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 70389135
(4aR,4bS,7S,8aS)-7-(2-hydroxypropan-2-yl)-7-methyl-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-one
CID 14650832
(8R,9S,10R,11S,13S,14S,17S)-17-hydroxy-13-methyl-11-(4-methylphenyl)-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 67617237
(4aR,4bS,6aS,7S,10aS,10bR)-7-hydroxy-6a-methyl-3,4,4a,4b,5,6,7,8,10a,10b,11,12-dodecahydrochrysen-2-one
CID 11437646
(8R,9S,10R,13S,14S)-17-hydroxy-13-methyl-7-prop-1-enyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57254417
(8S,9S,10R,11R,13S,14S,17S)-13-ethyl-11,17-dihydroxy-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11822863
(8R,9S,10R,13S,14S)-15-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70893591
(8R,9S,10R,13S,14S,16S)-17-ethynyl-16,17-dihydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139025742

Frequently Asked Questions

What is the IUPAC name of (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one?
The IUPAC name of (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one (CID 90679518) is (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one.
What is the SMILES notation for (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one?
The canonical SMILES for (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one is C[C@]12C[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3C[C@@H]1CC[C@@H]2O.
What is the InChIKey of (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one?
The InChIKey is MUJXIYICDVNDRP-WXPQKEBOSA-N. The full InChI is InChI=1S/C18H26O2/c1-18-10-12-3-2-11-8-14(19)5-6-15(11)16(12)9-13(18)4-7-17(18)20/h8,12-13,15-17,20H,2-7,9-10H2,1H3/t12-,13-,15+,16+,17-,18-/m0/s1.
What are the key properties of (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one?
(6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one has a molecular weight of 274.40 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7aS,8S,10aS,11aR,11bS)-8-hydroxy-7a-methyl-2,5,6,6a,7,8,9,10,10a,11,11a,11b-dodecahydro-1H-cyclopenta[b]phenanthren-3-one is sourced from PubChem (CID 90679518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).