(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one

C15H22O3 — CID 11900315

IUPAC(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)CC[C@@H]1O
InChIInChI=1S/C15H22O3/c1-15-7-6-10(16)8-9(15)2-3-11-12(17)4-5-13(18)14(11)15/h8,11-14,17-18H,2-7H2,1H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyAOMIEBNQFOURPP-KHMAMNHCSA-N
MW250.34 g/mol
LogP1.82
Rot. Bonds

About (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one

(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one (PubChem CID 11900315) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
PubChem CID11900315
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)CC[C@@H]1O
InChIInChI=1S/C15H22O3/c1-15-7-6-10(16)8-9(15)2-3-11-12(17)4-5-13(18)14(11)15/h8,11-14,17-18H,2-7H2,1H3/t11-,12+,13-,14-,15+/m1/s1
InChIKeyAOMIEBNQFOURPP-KHMAMNHCSA-N
XLogP1.82
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one with MolForge

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Related Compounds

(8S,9R,10S,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 141178466
(8S,9S,10R,11S,13S,14S,17Z)-11-hydroxy-10,13-dimethyl-17-propylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 167532189
(1S)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 13033866
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10R,13R,14S,17S)-17-ethyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 68595441
(8S,9S,10R,11S,13R,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 154194507
(10R,13S,17E)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51024857
(8R,9S,10R,12S,13R,14S,15S)-12,15-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 99573715
7-ethyl-5-hydroxy-4a,7-dimethyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 143829999
(17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carbaldehyde
CID 89088966
(8S,10S,13R)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 144685562

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one?
The IUPAC name of (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one (CID 11900315) is (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one.
What is the SMILES notation for (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one?
The canonical SMILES for (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]2[C@H](O)CC[C@@H]1O.
What is the InChIKey of (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one?
The InChIKey is AOMIEBNQFOURPP-KHMAMNHCSA-N. The full InChI is InChI=1S/C15H22O3/c1-15-7-6-10(16)8-9(15)2-3-11-12(17)4-5-13(18)14(11)15/h8,11-14,17-18H,2-7H2,1H3/t11-,12+,13-,14-,15+/m1/s1.
What are the key properties of (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one?
(4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.82, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,5R,8S,8aS)-5,8-dihydroxy-4a-methyl-3,4,4b,5,6,7,8,8a,9,10-decahydrophenanthren-2-one is sourced from PubChem (CID 11900315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).