3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid

C27H38O4 — CID 44559038

IUPAC3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid
SMILESC[C@@H]1CC=C2[C@@H](CC[C@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@]1(C)Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C27H38O4/c1-16-6-8-19-20(9-11-22-25(2,3)23(29)12-13-26(19,22)4)27(16,5)15-18-14-17(24(30)31)7-10-21(18)28/h7-8,10,14,16,20,22-23,28-29H,6,9,11-13,15H2,1-5H3,(H,30,31)/t16-,20-,22+,23-,26+,27-/m1/s1
InChIKeyHWGPBUBDNCZOBN-RKSFUGBBSA-N
MW426.60 g/mol
LogP5.82
Rot. Bonds3

About 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid

3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid (PubChem CID 44559038) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid
PubChem CID44559038
Molecular FormulaC27H38O4
Molecular Weight426.60 g/mol
Exact Mass426.28
IUPAC Name3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid
SMILESC[C@@H]1CC=C2[C@@H](CC[C@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@]1(C)Cc1cc(C(=O)O)ccc1O
InChIInChI=1S/C27H38O4/c1-16-6-8-19-20(9-11-22-25(2,3)23(29)12-13-26(19,22)4)27(16,5)15-18-14-17(24(30)31)7-10-21(18)28/h7-8,10,14,16,20,22-23,28-29H,6,9,11-13,15H2,1-5H3,(H,30,31)/t16-,20-,22+,23-,26+,27-/m1/s1
InChIKeyHWGPBUBDNCZOBN-RKSFUGBBSA-N
XLogP5.82
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid 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 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid (CID 44559038) is 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid is C[C@@H]1CC=C2[C@@H](CC[C@H]3C(C)(C)[C@H](O)CC[C@@]23C)[C@]1(C)Cc1cc(C(=O)O)ccc1O.
What is the InChIKey of 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid?
The InChIKey is HWGPBUBDNCZOBN-RKSFUGBBSA-N. The full InChI is InChI=1S/C27H38O4/c1-16-6-8-19-20(9-11-22-25(2,3)23(29)12-13-26(19,22)4)27(16,5)15-18-14-17(24(30)31)7-10-21(18)28/h7-8,10,14,16,20,22-23,28-29H,6,9,11-13,15H2,1-5H3,(H,30,31)/t16-,20-,22+,23-,26+,27-/m1/s1.
What are the key properties of 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid?
3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid has a molecular weight of 426.60 g/mol, XLogP of 5.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R,4bR,7R,8aR,10aS)-7-hydroxy-1,2,4b,8,8-pentamethyl-3,5,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 44559038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).