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

C30H35Cl2NO3 — CID 134140131

IUPAC(1R,4aS,10aR)-6-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC=CCON=C(c1ccc(Cl)cc1Cl)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C30H35Cl2NO3/c1-6-14-36-33-27(21-10-9-20(31)16-25(21)32)23-17-24-19(15-22(23)18(2)3)8-11-26-29(24,4)12-7-13-30(26,5)28(34)35/h6,9-10,15-18,26H,1,7-8,11-14H2,2-5H3,(H,34,35)/t26-,29-,30-/m1/s1
InChIKeyRQFQNAVAOSRSQN-KXTWMDTESA-N
MW528.52 g/mol
LogP8.17
Rot. Bonds7

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

(1R,4aS,10aR)-6-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (PubChem CID 134140131) has the molecular formula C30H35Cl2NO3 and a molecular weight of 528.52 g/mol. Its IUPAC name is (1R,4aS,10aR)-6-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-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-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
PubChem CID134140131
Molecular FormulaC30H35Cl2NO3
Molecular Weight528.52 g/mol
Exact Mass527.20
IUPAC Name(1R,4aS,10aR)-6-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
SMILESC=CCON=C(c1ccc(Cl)cc1Cl)c1cc2c(cc1C(C)C)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIInChI=1S/C30H35Cl2NO3/c1-6-14-36-33-27(21-10-9-20(31)16-25(21)32)23-17-24-19(15-22(23)18(2)3)8-11-26-29(24,4)12-7-13-30(26,5)28(34)35/h6,9-10,15-18,26H,1,7-8,11-14H2,2-5H3,(H,34,35)/t26-,29-,30-/m1/s1
InChIKeyRQFQNAVAOSRSQN-KXTWMDTESA-N
XLogP8.17
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 58.17
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': 'isolated_alkene', '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-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-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-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid (CID 134140131) is (1R,4aS,10aR)-6-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-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-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-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-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is C=CCON=C(c1ccc(Cl)cc1Cl)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-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
The InChIKey is RQFQNAVAOSRSQN-KXTWMDTESA-N. The full InChI is InChI=1S/C30H35Cl2NO3/c1-6-14-36-33-27(21-10-9-20(31)16-25(21)32)23-17-24-19(15-22(23)18(2)3)8-11-26-29(24,4)12-7-13-30(26,5)28(34)35/h6,9-10,15-18,26H,1,7-8,11-14H2,2-5H3,(H,34,35)/t26-,29-,30-/m1/s1.
What are the key properties of (1R,4aS,10aR)-6-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid?
(1R,4aS,10aR)-6-[C-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid has a molecular weight of 528.52 g/mol, XLogP of 8.17, 7 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-(2,4-dichlorophenyl)-N-prop-2-enoxycarbonimidoyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid is sourced from PubChem (CID 134140131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).