1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone

C18H30O2 — CID 10378845

IUPAC1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC2C(CC[C@H]3C[C@H](O)CC[C@]23C)C1
InChIInChI=1S/C18H30O2/c1-12(19)17(2)8-7-16-13(11-17)4-5-14-10-15(20)6-9-18(14,16)3/h13-16,20H,4-11H2,1-3H3/t13?,14-,15+,16?,17-,18-/m0/s1
InChIKeySPATUDMLHLDIPU-DPTOJEBYSA-N
MW278.44 g/mol
LogP3.96
Rot. Bonds1

About 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone

1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone (PubChem CID 10378845) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone
PubChem CID10378845
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone
SMILESCC(=O)[C@@]1(C)CCC2C(CC[C@H]3C[C@H](O)CC[C@]23C)C1
InChIInChI=1S/C18H30O2/c1-12(19)17(2)8-7-16-13(11-17)4-5-14-10-15(20)6-9-18(14,16)3/h13-16,20H,4-11H2,1-3H3/t13?,14-,15+,16?,17-,18-/m0/s1
InChIKeySPATUDMLHLDIPU-DPTOJEBYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone?
The IUPAC name of 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone (CID 10378845) is 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone is CC(=O)[C@@]1(C)CCC2C(CC[C@H]3C[C@H](O)CC[C@]23C)C1.
What is the InChIKey of 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone?
The InChIKey is SPATUDMLHLDIPU-DPTOJEBYSA-N. The full InChI is InChI=1S/C18H30O2/c1-12(19)17(2)8-7-16-13(11-17)4-5-14-10-15(20)6-9-18(14,16)3/h13-16,20H,4-11H2,1-3H3/t13?,14-,15+,16?,17-,18-/m0/s1.
What are the key properties of 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone?
1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone has a molecular weight of 278.44 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4bS,7R,8aS)-7-hydroxy-2,4b-dimethyl-1,3,4,4a,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-2-yl]ethanone is sourced from PubChem (CID 10378845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).