[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol

C20H36O — CID 22812306

IUPAC[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
SMILESCC(C)[C@H]1CC[C@H]2[C@H](CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1
InChIInChI=1S/C20H36O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18,21H,5-13H2,1-4H3/t15-,16+,17-,18-,19+,20+/m0/s1
InChIKeyKBAYQFWFCOOCIC-GNVSMLMZSA-N
MW292.51 g/mol
LogP5.27
Rot. Bonds2

About [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol

[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol (PubChem CID 22812306) has the molecular formula C20H36O and a molecular weight of 292.51 g/mol. Its IUPAC name is [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
PubChem CID22812306
Molecular FormulaC20H36O
Molecular Weight292.51 g/mol
Exact Mass292.28
IUPAC Name[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
SMILESCC(C)[C@H]1CC[C@H]2[C@H](CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1
InChIInChI=1S/C20H36O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18,21H,5-13H2,1-4H3/t15-,16+,17-,18-,19+,20+/m0/s1
InChIKeyKBAYQFWFCOOCIC-GNVSMLMZSA-N
XLogP5.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol with MolForge

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Related Compounds

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Friedelinol
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Androstan-3-ol
CID 439222
Androstan-17-ol
CID 623919

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol?
The IUPAC name of [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol (CID 22812306) is [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol.
What is the SMILES notation for [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol?
The canonical SMILES for [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol is CC(C)[C@H]1CC[C@H]2[C@H](CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1.
What is the InChIKey of [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol?
The InChIKey is KBAYQFWFCOOCIC-GNVSMLMZSA-N. The full InChI is InChI=1S/C20H36O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18,21H,5-13H2,1-4H3/t15-,16+,17-,18-,19+,20+/m0/s1.
What are the key properties of [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol?
[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol has a molecular weight of 292.51 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol is sourced from PubChem (CID 22812306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).