[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol

C23H31NOS — CID 155532936

IUPAC[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
SMILESCC(C)c1cc2c(cc1-c1cscn1)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2
InChIInChI=1S/C23H31NOS/c1-15(2)17-10-16-6-7-21-22(3,13-25)8-5-9-23(21,4)19(16)11-18(17)20-12-26-14-24-20/h10-12,14-15,21,25H,5-9,13H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyLONVXDXZKFLKAN-RJGXRXQPSA-N
MW369.57 g/mol
LogP5.94
Rot. Bonds3

About [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol

[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol (PubChem CID 155532936) has the molecular formula C23H31NOS and a molecular weight of 369.57 g/mol. Its IUPAC name is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
PubChem CID155532936
Molecular FormulaC23H31NOS
Molecular Weight369.57 g/mol
Exact Mass369.21
IUPAC Name[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
SMILESCC(C)c1cc2c(cc1-c1cscn1)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2
InChIInChI=1S/C23H31NOS/c1-15(2)17-10-16-6-7-21-22(3,13-25)8-5-9-23(21,4)19(16)11-18(17)20-12-26-14-24-20/h10-12,14-15,21,25H,5-9,13H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyLONVXDXZKFLKAN-RJGXRXQPSA-N
XLogP5.94
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol (CID 155532936) is [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol.
What is the SMILES notation for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The canonical SMILES for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol is CC(C)c1cc2c(cc1-c1cscn1)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2.
What is the InChIKey of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The InChIKey is LONVXDXZKFLKAN-RJGXRXQPSA-N. The full InChI is InChI=1S/C23H31NOS/c1-15(2)17-10-16-6-7-21-22(3,13-25)8-5-9-23(21,4)19(16)11-18(17)20-12-26-14-24-20/h10-12,14-15,21,25H,5-9,13H2,1-4H3/t21-,22-,23+/m0/s1.
What are the key properties of [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol has a molecular weight of 369.57 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-6-(1,3-thiazol-4-yl)-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol is sourced from PubChem (CID 155532936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).