(1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol

C24H39NO3 — CID 118696512

IUPAC(1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
SMILESC[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CC[C@@]3(O)C3=NC=CC3)[C@@H]2CO)[C@@H](CO)C1
InChIInChI=1S/C24H39NO3/c1-16-6-9-22(2,17(13-16)14-26)19-7-10-23(3)20(18(19)15-27)8-11-24(23,28)21-5-4-12-25-21/h4,12,16-20,26-28H,5-11,13-15H2,1-3H3/t16-,17+,18+,19?,20?,22-,23-,24+/m0/s1
InChIKeyMHSUHHQUNSDUDW-HPRNTJKASA-N
MW389.58 g/mol
LogP3.95
Rot. Bonds4

About (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol

(1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol (PubChem CID 118696512) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol.

Molecular Properties

Compound Name(1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
PubChem CID118696512
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name(1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol
SMILESC[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CC[C@@]3(O)C3=NC=CC3)[C@@H]2CO)[C@@H](CO)C1
InChIInChI=1S/C24H39NO3/c1-16-6-9-22(2,17(13-16)14-26)19-7-10-23(3)20(18(19)15-27)8-11-24(23,28)21-5-4-12-25-21/h4,12,16-20,26-28H,5-11,13-15H2,1-3H3/t16-,17+,18+,19?,20?,22-,23-,24+/m0/s1
InChIKeyMHSUHHQUNSDUDW-HPRNTJKASA-N
XLogP3.95
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The IUPAC name of (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol (CID 118696512) is (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol.
What is the SMILES notation for (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The canonical SMILES for (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol is C[C@H]1CC[C@](C)(C2CC[C@@]3(C)C(CC[C@@]3(O)C3=NC=CC3)[C@@H]2CO)[C@@H](CO)C1.
What is the InChIKey of (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
The InChIKey is MHSUHHQUNSDUDW-HPRNTJKASA-N. The full InChI is InChI=1S/C24H39NO3/c1-16-6-9-22(2,17(13-16)14-26)19-7-10-23(3)20(18(19)15-27)8-11-24(23,28)21-5-4-12-25-21/h4,12,16-20,26-28H,5-11,13-15H2,1-3H3/t16-,17+,18+,19?,20?,22-,23-,24+/m0/s1.
What are the key properties of (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol?
(1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol has a molecular weight of 389.58 g/mol, XLogP of 3.95, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7aS)-4-(hydroxymethyl)-5-[(1R,2S,4S)-2-(hydroxymethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-(3H-pyrrol-2-yl)-3,3a,4,5,6,7-hexahydro-2H-inden-1-ol is sourced from PubChem (CID 118696512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).