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

C24H35NO3 — CID 134138296

IUPAC(1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCCCC(=NO)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C24H35NO3/c1-6-8-20(25-28)18-14-19-16(13-17(18)15(2)3)9-10-21-23(19,4)11-7-12-24(21,5)22(26)27/h13-15,21,28H,6-12H2,1-5H3,(H,26,27)/t21-,23-,24-/m1/s1
InChIKeyPHSOYJRFHUPAOU-GMKZXUHWSA-N
MW385.55 g/mol
LogP5.88
Rot. Bonds5

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

(1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 134138296) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-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-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID134138296
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name(1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESCCCC(=NO)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C24H35NO3/c1-6-8-20(25-28)18-14-19-16(13-17(18)15(2)3)9-10-21-23(19,4)11-7-12-24(21,5)22(26)27/h13-15,21,28H,6-12H2,1-5H3,(H,26,27)/t21-,23-,24-/m1/s1
InChIKeyPHSOYJRFHUPAOU-GMKZXUHWSA-N
XLogP5.88
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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-(N-hydroxy-C-propylcarbonimidoyl)-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-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 134138296) is (1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-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-(N-hydroxy-C-propylcarbonimidoyl)-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-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is CCCC(=NO)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is PHSOYJRFHUPAOU-GMKZXUHWSA-N. The full InChI is InChI=1S/C24H35NO3/c1-6-8-20(25-28)18-14-19-16(13-17(18)15(2)3)9-10-21-23(19,4)11-7-12-24(21,5)22(26)27/h13-15,21,28H,6-12H2,1-5H3,(H,26,27)/t21-,23-,24-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 385.55 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6-(N-hydroxy-C-propylcarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 134138296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).