(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol

C35H58O — CID 71448999

IUPAC(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol
SMILESCC1=CCC([C@H](C)CC[C@@H]2[C@@]3(C)CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)CCC[C@]45C)[C@@H]3CC[C@@]2(C)O)=CC1
InChIInChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1
InChIKeyXKBZJGQFALBSTF-HVUBKZQBSA-N
MW494.85 g/mol
LogP9.90
Rot. Bonds4

About (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol

(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol (PubChem CID 71448999) has the molecular formula C35H58O and a molecular weight of 494.85 g/mol. Its IUPAC name is (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol
PubChem CID71448999
Molecular FormulaC35H58O
Molecular Weight494.85 g/mol
Exact Mass494.45
IUPAC Name(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol
SMILESCC1=CCC([C@H](C)CC[C@@H]2[C@@]3(C)CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)CCC[C@]45C)[C@@H]3CC[C@@]2(C)O)=CC1
InChIInChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1
InChIKeyXKBZJGQFALBSTF-HVUBKZQBSA-N
XLogP9.90
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.85
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol with MolForge

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

Launch Full Analysis

Related Compounds

(1S,2S,4aR,4bS,8aS,10aR)-2,4b,8,8,10a-pentamethyl-1-(3-methylpentyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ol
CID 14564449
(1R,2S,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 173182410
2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14137608
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-(3-methylpent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 155008016
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
4-(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)butan-2-yl formate
CID 166980207
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-(3-methylidenepent-4-enyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91747195
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
(1R,8aS)-2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-3-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118288330

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol?
The IUPAC name of (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol (CID 71448999) is (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol.
What is the SMILES notation for (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol?
The canonical SMILES for (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol is CC1=CCC([C@H](C)CC[C@@H]2[C@@]3(C)CC[C@H]4[C@@](C)(CC[C@H]5C(C)(C)CCC[C@]45C)[C@@H]3CC[C@@]2(C)O)=CC1.
What is the InChIKey of (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol?
The InChIKey is XKBZJGQFALBSTF-HVUBKZQBSA-N. The full InChI is InChI=1S/C35H58O/c1-24-10-13-26(14-11-24)25(2)12-15-30-34(7)22-17-28-32(5)20-9-19-31(3,4)27(32)16-21-33(28,6)29(34)18-23-35(30,8)36/h10,14,25,27-30,36H,9,11-13,15-23H2,1-8H3/t25-,27+,28-,29+,30-,32+,33-,34+,35-/m1/s1.
What are the key properties of (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol?
(1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol has a molecular weight of 494.85 g/mol, XLogP of 9.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,4bR,6aS,10aS,10bR,12aS)-2,4b,7,7,10a,12a-hexamethyl-1-[(3R)-3-(4-methylcyclohexa-1,4-dien-1-yl)butyl]-3,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydro-1H-chrysen-2-ol is sourced from PubChem (CID 71448999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).