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

C25H33NO3 — CID 134136989

IUPAC(1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC#CCO/N=C(\C)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C25H33NO3/c1-7-13-29-26-17(4)20-15-21-18(14-19(20)16(2)3)9-10-22-24(21,5)11-8-12-25(22,6)23(27)28/h1,14-16,22H,8-13H2,2-6H3,(H,27,28)/b26-17+/t22-,24-,25-/m1/s1
InChIKeyBVCRWIGMIVQLTM-VEHGLVSOSA-N
MW395.54 g/mol
LogP5.28
Rot. Bonds5

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

(1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 134136989) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID134136989
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC#CCO/N=C(\C)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C25H33NO3/c1-7-13-29-26-17(4)20-15-21-18(14-19(20)16(2)3)9-10-22-24(21,5)11-8-12-25(22,6)23(27)28/h1,14-16,22H,8-13H2,2-6H3,(H,27,28)/b26-17+/t22-,24-,25-/m1/s1
InChIKeyBVCRWIGMIVQLTM-VEHGLVSOSA-N
XLogP5.28
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The IUPAC name of (1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 134136989) is (1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid.
What is the SMILES notation for (1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The canonical SMILES for (1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C#CCO/N=C(\C)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C.
What is the InChIKey of (1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is BVCRWIGMIVQLTM-VEHGLVSOSA-N. The full InChI is InChI=1S/C25H33NO3/c1-7-13-29-26-17(4)20-15-21-18(14-19(20)16(2)3)9-10-22-24(21,5)11-8-12-25(22,6)23(27)28/h1,14-16,22H,8-13H2,2-6H3,(H,27,28)/b26-17+/t22-,24-,25-/m1/s1.
What are the key properties of (1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 395.54 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-1,4a-dimethyl-6-[(E)-C-methyl-N-prop-2-ynoxycarbonimidoyl]-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 134136989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).