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

C24H33NOS — CID 155553622

IUPAC[(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
SMILESCc1nc(-c2cc3c(cc2C(C)C)CC[C@H]2[C@](C)(CO)CCC[C@]32C)cs1
InChIInChI=1S/C24H33NOS/c1-15(2)18-11-17-7-8-22-23(4,14-26)9-6-10-24(22,5)20(17)12-19(18)21-13-27-16(3)25-21/h11-13,15,22,26H,6-10,14H2,1-5H3/t22-,23-,24+/m0/s1
InChIKeyKSJHAAZMFZCUHG-KMDXXIMOSA-N
MW383.60 g/mol
LogP6.24
Rot. Bonds3

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

[(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol (PubChem CID 155553622) has the molecular formula C24H33NOS and a molecular weight of 383.60 g/mol. Its IUPAC name is [(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
PubChem CID155553622
Molecular FormulaC24H33NOS
Molecular Weight383.60 g/mol
Exact Mass383.23
IUPAC Name[(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
SMILESCc1nc(-c2cc3c(cc2C(C)C)CC[C@H]2[C@](C)(CO)CCC[C@]32C)cs1
InChIInChI=1S/C24H33NOS/c1-15(2)18-11-17-7-8-22-23(4,14-26)9-6-10-24(22,5)20(17)12-19(18)21-13-27-16(3)25-21/h11-13,15,22,26H,6-10,14H2,1-5H3/t22-,23-,24+/m0/s1
InChIKeyKSJHAAZMFZCUHG-KMDXXIMOSA-N
XLogP6.24
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.60
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The IUPAC name of [(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol (CID 155553622) is [(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol.
What is the SMILES notation for [(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The canonical SMILES for [(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol is Cc1nc(-c2cc3c(cc2C(C)C)CC[C@H]2[C@](C)(CO)CCC[C@]32C)cs1.
What is the InChIKey of [(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
The InChIKey is KSJHAAZMFZCUHG-KMDXXIMOSA-N. The full InChI is InChI=1S/C24H33NOS/c1-15(2)18-11-17-7-8-22-23(4,14-26)9-6-10-24(22,5)20(17)12-19(18)21-13-27-16(3)25-21/h11-13,15,22,26H,6-10,14H2,1-5H3/t22-,23-,24+/m0/s1.
What are the key properties of [(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol?
[(1R,4aS,10aR)-1,4a-dimethyl-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol has a molecular weight of 383.60 g/mol, XLogP of 6.24, 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-6-(2-methyl-1,3-thiazol-4-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol is sourced from PubChem (CID 155553622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).