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

C30H41NO3 — CID 134139589

IUPAC(1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC#CCON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C1CCCCC1
InChIInChI=1S/C30H41NO3/c1-6-17-34-31-27(21-11-8-7-9-12-21)24-19-25-22(18-23(24)20(2)3)13-14-26-29(25,4)15-10-16-30(26,5)28(32)33/h1,18-21,26H,7-17H2,2-5H3,(H,32,33)/t26-,29-,30-/m1/s1
InChIKeyMNAFNBDGBHGMSW-KXTWMDTESA-N
MW463.66 g/mol
LogP6.84
Rot. Bonds6

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

(1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 134139589) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-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-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID134139589
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name(1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC#CCON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C1CCCCC1
InChIInChI=1S/C30H41NO3/c1-6-17-34-31-27(21-11-8-7-9-12-21)24-19-25-22(18-23(24)20(2)3)13-14-26-29(25,4)15-10-16-30(26,5)28(32)33/h1,18-21,26H,7-17H2,2-5H3,(H,32,33)/t26-,29-,30-/m1/s1
InChIKeyMNAFNBDGBHGMSW-KXTWMDTESA-N
XLogP6.84
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.84
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)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-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-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 134139589) is (1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-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-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-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-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C#CCON=C(c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C)C1CCCCC1.
What is the InChIKey of (1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is MNAFNBDGBHGMSW-KXTWMDTESA-N. The full InChI is InChI=1S/C30H41NO3/c1-6-17-34-31-27(21-11-8-7-9-12-21)24-19-25-22(18-23(24)20(2)3)13-14-26-29(25,4)15-10-16-30(26,5)28(32)33/h1,18-21,26H,7-17H2,2-5H3,(H,32,33)/t26-,29-,30-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 463.66 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,10aR)-6-(C-cyclohexyl-N-prop-2-ynoxycarbonimidoyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 134139589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).