(1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one

C20H34O3 — CID 162945922

IUPAC(1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
SMILESCC[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@@H]3[C@]2(C)CCC(=O)[C@]3(C)CO)C1
InChIInChI=1S/C20H34O3/c1-5-17(2)9-6-15-18(3)10-8-16(22)19(4,13-21)14(18)7-11-20(15,23)12-17/h14-15,21,23H,5-13H2,1-4H3/t14-,15-,17+,18+,19-,20-/m1/s1
InChIKeyMUFKOBJWHMDSLK-GVLXGFFOSA-N
MW322.49 g/mol
LogP3.71
Rot. Bonds2

About (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one

(1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one (PubChem CID 162945922) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one.

Molecular Properties

Compound Name(1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
PubChem CID162945922
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one
SMILESCC[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@@H]3[C@]2(C)CCC(=O)[C@]3(C)CO)C1
InChIInChI=1S/C20H34O3/c1-5-17(2)9-6-15-18(3)10-8-16(22)19(4,13-21)14(18)7-11-20(15,23)12-17/h14-15,21,23H,5-13H2,1-4H3/t14-,15-,17+,18+,19-,20-/m1/s1
InChIKeyMUFKOBJWHMDSLK-GVLXGFFOSA-N
XLogP3.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
The IUPAC name of (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one (CID 162945922) is (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one.
What is the SMILES notation for (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
The canonical SMILES for (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one is CC[C@@]1(C)CC[C@H]2[C@@](O)(CC[C@@H]3[C@]2(C)CCC(=O)[C@]3(C)CO)C1.
What is the InChIKey of (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
The InChIKey is MUFKOBJWHMDSLK-GVLXGFFOSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-17(2)9-6-15-18(3)10-8-16(22)19(4,13-21)14(18)7-11-20(15,23)12-17/h14-15,21,23H,5-13H2,1-4H3/t14-,15-,17+,18+,19-,20-/m1/s1.
What are the key properties of (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one?
(1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one has a molecular weight of 322.49 g/mol, XLogP of 3.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,4bR,7S,8aR,10aR)-7-ethyl-8a-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-4,4b,5,6,8,9,10,10a-octahydro-3H-phenanthren-2-one is sourced from PubChem (CID 162945922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).