[(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate

C30H42N2O2 — CID 135062190

IUPAC[(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate
SMILESC/C=C/[C@@]1(C)CC[C@H]2[C@@H](CC=C3C[C@@H](OC(C)=O)CC[C@@]32C)[C@@H]1C/C=N/Nc1ccccc1C
InChIInChI=1S/C30H42N2O2/c1-6-16-29(4)17-14-27-25(26(29)15-19-31-32-28-10-8-7-9-21(28)2)12-11-23-20-24(34-22(3)33)13-18-30(23,27)5/h6-11,16,19,24-27,32H,12-15,17-18,20H2,1-5H3/b16-6+,31-19+/t24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyGXODDOGIQLHBSW-WLPIZHFMSA-N
MW462.68 g/mol
LogP7.46
Rot. Bonds6

About [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate

[(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate (PubChem CID 135062190) has the molecular formula C30H42N2O2 and a molecular weight of 462.68 g/mol. Its IUPAC name is [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate
PubChem CID135062190
Molecular FormulaC30H42N2O2
Molecular Weight462.68 g/mol
Exact Mass462.32
IUPAC Name[(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate
SMILESC/C=C/[C@@]1(C)CC[C@H]2[C@@H](CC=C3C[C@@H](OC(C)=O)CC[C@@]32C)[C@@H]1C/C=N/Nc1ccccc1C
InChIInChI=1S/C30H42N2O2/c1-6-16-29(4)17-14-27-25(26(29)15-19-31-32-28-10-8-7-9-21(28)2)12-11-23-20-24(34-22(3)33)13-18-30(23,27)5/h6-11,16,19,24-27,32H,12-15,17-18,20H2,1-5H3/b16-6+,31-19+/t24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyGXODDOGIQLHBSW-WLPIZHFMSA-N
XLogP7.46
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate?
The IUPAC name of [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate (CID 135062190) is [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate.
What is the SMILES notation for [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate?
The canonical SMILES for [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate is C/C=C/[C@@]1(C)CC[C@H]2[C@@H](CC=C3C[C@@H](OC(C)=O)CC[C@@]32C)[C@@H]1C/C=N/Nc1ccccc1C.
What is the InChIKey of [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate?
The InChIKey is GXODDOGIQLHBSW-WLPIZHFMSA-N. The full InChI is InChI=1S/C30H42N2O2/c1-6-16-29(4)17-14-27-25(26(29)15-19-31-32-28-10-8-7-9-21(28)2)12-11-23-20-24(34-22(3)33)13-18-30(23,27)5/h6-11,16,19,24-27,32H,12-15,17-18,20H2,1-5H3/b16-6+,31-19+/t24-,25-,26-,27-,29-,30-/m0/s1.
What are the key properties of [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate?
[(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate has a molecular weight of 462.68 g/mol, XLogP of 7.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,4bS,7R,8S,8aS)-4a,7-dimethyl-8-[(2E)-2-[(2-methylphenyl)hydrazinylidene]ethyl]-7-[(E)-prop-1-enyl]-1,2,3,4,4b,5,6,8,8a,9-decahydrophenanthren-2-yl] acetate is sourced from PubChem (CID 135062190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).