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

C22H31NO3 — CID 134135826

IUPAC(1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC/C(=N\O)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C22H31NO3/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(24)25)18(15)12-17(16)14(3)23-26/h11-13,19,26H,6-10H2,1-5H3,(H,24,25)/b23-14+/t19-,21-,22-/m1/s1
InChIKeyQMCFMOKVQSNRED-MSOSAELXSA-N
MW357.49 g/mol
LogP5.10
Rot. Bonds3

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

(1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 134135826) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-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-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID134135826
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC/C(=N\O)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C22H31NO3/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(24)25)18(15)12-17(16)14(3)23-26/h11-13,19,26H,6-10H2,1-5H3,(H,24,25)/b23-14+/t19-,21-,22-/m1/s1
InChIKeyQMCFMOKVQSNRED-MSOSAELXSA-N
XLogP5.10
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.10
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-[(E)-N-hydroxy-C-methylcarbonimidoyl]-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-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 134135826) is (1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-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-hydroxy-C-methylcarbonimidoyl]-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-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C/C(=N\O)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-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is QMCFMOKVQSNRED-MSOSAELXSA-N. The full InChI is InChI=1S/C22H31NO3/c1-13(2)16-11-15-7-8-19-21(4,9-6-10-22(19,5)20(24)25)18(15)12-17(16)14(3)23-26/h11-13,19,26H,6-10H2,1-5H3,(H,24,25)/b23-14+/t19-,21-,22-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 357.49 g/mol, XLogP of 5.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 134135826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).