(4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

C18H28O2 — CID 153011722

IUPAC(4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCC[C@@]1(C)[C@H]2CCC3=CC(=O)CC[C@H]3[C@]2(C)CC[C@H]1O
InChIInChI=1S/C18H28O2/c1-4-17(2)15-8-5-12-11-13(19)6-7-14(12)18(15,3)10-9-16(17)20/h11,14-16,20H,4-10H2,1-3H3/t14-,15-,16-,17+,18+/m1/s1
InChIKeyVAENTOLMAVYGLI-DZVNLGKHSA-N
MW276.42 g/mol
LogP3.88
Rot. Bonds1

About (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one

(4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (PubChem CID 153011722) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
PubChem CID153011722
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name(4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
SMILESCC[C@@]1(C)[C@H]2CCC3=CC(=O)CC[C@H]3[C@]2(C)CC[C@H]1O
InChIInChI=1S/C18H28O2/c1-4-17(2)15-8-5-12-11-13(19)6-7-14(12)18(15,3)10-9-16(17)20/h11,14-16,20H,4-10H2,1-3H3/t14-,15-,16-,17+,18+/m1/s1
InChIKeyVAENTOLMAVYGLI-DZVNLGKHSA-N
XLogP3.88
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one with MolForge

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Related Compounds

(1R)-1-[(2S,4aS,4bS,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 163044807
(5aR,7S,9aR,9bR)-7-methoxy-6,6,9a-trimethyl-1,4,5,5a,7,8,9,9b-octahydrocyclopenta[a]naphthalen-2-one
CID 101034993
1-[(2R,4aS,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethanone
CID 643002
(8S,9S,10S,13S,14S,17S)-17-acetyl-9,13-dimethyl-1,2,6,7,8,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56842101
(3S,6R,7S,8S,11R,12S,15S,16R,19S,21R)-7-(hydroxymethyl)-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1-ene-8,19-diol
CID 101281389
(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,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
8,19-dihydroxy-7,20-bis(hydroxymethyl)-1,7,11,16,20-pentamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
CID 75079488
[(1R,4aR,4bS)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 25201577
(4R,9R,10R,13R,17R)-4-ethyl-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 54298789

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The IUPAC name of (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one (CID 153011722) is (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is CC[C@@]1(C)[C@H]2CCC3=CC(=O)CC[C@H]3[C@]2(C)CC[C@H]1O.
What is the InChIKey of (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
The InChIKey is VAENTOLMAVYGLI-DZVNLGKHSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-17(2)15-8-5-12-11-13(19)6-7-14(12)18(15,3)10-9-16(17)20/h11,14-16,20H,4-10H2,1-3H3/t14-,15-,16-,17+,18+/m1/s1.
What are the key properties of (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one?
(4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one has a molecular weight of 276.42 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,7R,8S,8aS)-8-ethyl-7-hydroxy-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 153011722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).