(1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

C25H37NO3 — CID 134140736

IUPAC(1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCO/N=C(/c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C(C)C
InChIInChI=1S/C25H37NO3/c1-15(2)18-13-17-9-10-21-24(5,11-8-12-25(21,6)23(27)28)20(17)14-19(18)22(16(3)4)26-29-7/h13-16,21H,8-12H2,1-7H3,(H,27,28)/b26-22+/t21-,24-,25-/m1/s1
InChIKeyWXQGYKDMBZIRKU-DDZTZWTGSA-N
MW399.58 g/mol
LogP5.91
Rot. Bonds5

About (1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

(1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 134140736) has the molecular formula C25H37NO3 and a molecular weight of 399.58 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-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-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID134140736
Molecular FormulaC25H37NO3
Molecular Weight399.58 g/mol
Exact Mass399.28
IUPAC Name(1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCO/N=C(/c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C(C)C
InChIInChI=1S/C25H37NO3/c1-15(2)18-13-17-9-10-21-24(5,11-8-12-25(21,6)23(27)28)20(17)14-19(18)22(16(3)4)26-29-7/h13-16,21H,8-12H2,1-7H3,(H,27,28)/b26-22+/t21-,24-,25-/m1/s1
InChIKeyWXQGYKDMBZIRKU-DDZTZWTGSA-N
XLogP5.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-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-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 134140736) is (1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-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-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-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-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CO/N=C(/c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C(C)C.
What is the InChIKey of (1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is WXQGYKDMBZIRKU-DDZTZWTGSA-N. The full InChI is InChI=1S/C25H37NO3/c1-15(2)18-13-17-9-10-21-24(5,11-8-12-25(21,6)23(27)28)20(17)14-19(18)22(16(3)4)26-29-7/h13-16,21H,8-12H2,1-7H3,(H,27,28)/b26-22+/t21-,24-,25-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 399.58 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6-[(E)-N-methoxy-C-propan-2-ylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 134140736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).