2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid

C28H35NO3 — CID 127048549

IUPAC2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccccc3C(=O)O)CCC[C@]21C
InChIInChI=1S/C28H35NO3/c1-18(2)19-10-12-23-20(16-19)11-13-24-27(3,14-7-15-28(23,24)4)17-29-25(30)21-8-5-6-9-22(21)26(31)32/h5-6,8-10,12,16,18,24H,7,11,13-15,17H2,1-4H3,(H,29,30)(H,31,32)/t24-,27-,28+/m0/s1
InChIKeyAUQGPKPFQQIZKG-SAAIGDAKSA-N
MW433.59 g/mol
LogP5.95
Rot. Bonds5

About 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid

2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid (PubChem CID 127048549) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid
PubChem CID127048549
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccccc3C(=O)O)CCC[C@]21C
InChIInChI=1S/C28H35NO3/c1-18(2)19-10-12-23-20(16-19)11-13-24-27(3,14-7-15-28(23,24)4)17-29-25(30)21-8-5-6-9-22(21)26(31)32/h5-6,8-10,12,16,18,24H,7,11,13-15,17H2,1-4H3,(H,29,30)(H,31,32)/t24-,27-,28+/m0/s1
InChIKeyAUQGPKPFQQIZKG-SAAIGDAKSA-N
XLogP5.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid?
The IUPAC name of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid (CID 127048549) is 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)c3ccccc3C(=O)O)CCC[C@]21C.
What is the InChIKey of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid?
The InChIKey is AUQGPKPFQQIZKG-SAAIGDAKSA-N. The full InChI is InChI=1S/C28H35NO3/c1-18(2)19-10-12-23-20(16-19)11-13-24-27(3,14-7-15-28(23,24)4)17-29-25(30)21-8-5-6-9-22(21)26(31)32/h5-6,8-10,12,16,18,24H,7,11,13-15,17H2,1-4H3,(H,29,30)(H,31,32)/t24-,27-,28+/m0/s1.
What are the key properties of 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid?
2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid has a molecular weight of 433.59 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoyl]benzoic acid is sourced from PubChem (CID 127048549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).