(1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C27H39NO3 — CID 44580693

IUPAC(1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)C1CCCCC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C27H39NO3/c1-17(2)20-15-19-11-12-23-26(3,13-8-14-27(23,4)25(30)31)21(19)16-22(20)28-24(29)18-9-6-5-7-10-18/h15-18,23H,5-14H2,1-4H3,(H,28,29)(H,30,31)/t23-,26-,27-/m1/s1
InChIKeyLEVPEWWLBJSIEV-XSBVVTFOSA-N
MW425.61 g/mol
LogP6.42
Rot. Bonds4

About (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 44580693) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID44580693
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCC(C)c1cc2c(cc1NC(=O)C1CCCCC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2
InChIInChI=1S/C27H39NO3/c1-17(2)20-15-19-11-12-23-26(3,13-8-14-27(23,4)25(30)31)21(19)16-22(20)28-24(29)18-9-6-5-7-10-18/h15-18,23H,5-14H2,1-4H3,(H,28,29)(H,30,31)/t23-,26-,27-/m1/s1
InChIKeyLEVPEWWLBJSIEV-XSBVVTFOSA-N
XLogP6.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 44580693) is (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CC(C)c1cc2c(cc1NC(=O)C1CCCCC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2.
What is the InChIKey of (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is LEVPEWWLBJSIEV-XSBVVTFOSA-N. The full InChI is InChI=1S/C27H39NO3/c1-17(2)20-15-19-11-12-23-26(3,13-8-14-27(23,4)25(30)31)21(19)16-22(20)28-24(29)18-9-6-5-7-10-18/h15-18,23H,5-14H2,1-4H3,(H,28,29)(H,30,31)/t23-,26-,27-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 425.61 g/mol, XLogP of 6.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6-(cyclohexanecarbonylamino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 44580693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).