2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid

C28H40O4 — CID 101142110

IUPAC2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid
SMILESCC(C)C1CC[C@@H]2C(CC[C@@H]3[C@](C)(COC(=O)c4ccccc4C(=O)O)CCC[C@@]23C)C1
InChIInChI=1S/C28H40O4/c1-18(2)19-10-12-23-20(16-19)11-13-24-27(3,14-7-15-28(23,24)4)17-32-26(31)22-9-6-5-8-21(22)25(29)30/h5-6,8-9,18-20,23-24H,7,10-17H2,1-4H3,(H,29,30)/t19?,20?,23-,24-,27+,28+/m1/s1
InChIKeyCSBQZRQCOMPKFB-WPUCYWQQSA-N
MW440.62 g/mol
LogP6.84
Rot. Bonds5

About 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid

2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid (PubChem CID 101142110) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid
PubChem CID101142110
Molecular FormulaC28H40O4
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid
SMILESCC(C)C1CC[C@@H]2C(CC[C@@H]3[C@](C)(COC(=O)c4ccccc4C(=O)O)CCC[C@@]23C)C1
InChIInChI=1S/C28H40O4/c1-18(2)19-10-12-23-20(16-19)11-13-24-27(3,14-7-15-28(23,24)4)17-32-26(31)22-9-6-5-8-21(22)25(29)30/h5-6,8-9,18-20,23-24H,7,10-17H2,1-4H3,(H,29,30)/t19?,20?,23-,24-,27+,28+/m1/s1
InChIKeyCSBQZRQCOMPKFB-WPUCYWQQSA-N
XLogP6.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic 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 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid?
The IUPAC name of 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid (CID 101142110) is 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid.
What is the SMILES notation for 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid?
The canonical SMILES for 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid is CC(C)C1CC[C@@H]2C(CC[C@@H]3[C@](C)(COC(=O)c4ccccc4C(=O)O)CCC[C@@]23C)C1.
What is the InChIKey of 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid?
The InChIKey is CSBQZRQCOMPKFB-WPUCYWQQSA-N. The full InChI is InChI=1S/C28H40O4/c1-18(2)19-10-12-23-20(16-19)11-13-24-27(3,14-7-15-28(23,24)4)17-32-26(31)22-9-6-5-8-21(22)25(29)30/h5-6,8-9,18-20,23-24H,7,10-17H2,1-4H3,(H,29,30)/t19?,20?,23-,24-,27+,28+/m1/s1.
What are the key properties of 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid?
2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid has a molecular weight of 440.62 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4aS,4bR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 101142110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).