methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C35H44N2O4 — CID 11028095

IUPACmethyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccc(OC)cc4)c(C(C)C)c(Nc4ccc(OC)cc4)c3CC[C@@H]12
InChIInChI=1S/C35H44N2O4/c1-22(2)31-29(36-23-9-13-25(39-5)14-10-23)21-28-27(32(31)37-24-11-15-26(40-6)16-12-24)17-18-30-34(28,3)19-8-20-35(30,4)33(38)41-7/h9-16,21-22,30,36-37H,8,17-20H2,1-7H3/t30-,34-,35-/m1/s1
InChIKeyJJQZCMIDROMSKU-KVFIQDKASA-N
MW556.75 g/mol
LogP8.50
Rot. Bonds8

About methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 11028095) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID11028095
Molecular FormulaC35H44N2O4
Molecular Weight556.75 g/mol
Exact Mass556.33
IUPAC Namemethyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccc(OC)cc4)c(C(C)C)c(Nc4ccc(OC)cc4)c3CC[C@@H]12
InChIInChI=1S/C35H44N2O4/c1-22(2)31-29(36-23-9-13-25(39-5)14-10-23)21-28-27(32(31)37-24-11-15-26(40-6)16-12-24)17-18-30-34(28,3)19-8-20-35(30,4)33(38)41-7/h9-16,21-22,30,36-37H,8,17-20H2,1-7H3/t30-,34-,35-/m1/s1
InChIKeyJJQZCMIDROMSKU-KVFIQDKASA-N
XLogP8.50
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.75
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,4aS,10aR)-8-amino-6-(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10961368
methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11825655
methyl (1R,4aR)-7-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59314625
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
2-(4-methoxyanilino)ethyl (1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 176549469
ethane;methyl 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;methyl 7-[2-(4-methoxyphenyl)propan-2-yl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 157270772
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (15S,19R)-15,19-dimethyl-3,10-diazapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),3,9,12-pentaene-19-carboxylate
CID 3009651
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 11028095) is methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(Nc4ccc(OC)cc4)c(C(C)C)c(Nc4ccc(OC)cc4)c3CC[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is JJQZCMIDROMSKU-KVFIQDKASA-N. The full InChI is InChI=1S/C35H44N2O4/c1-22(2)31-29(36-23-9-13-25(39-5)14-10-23)21-28-27(32(31)37-24-11-15-26(40-6)16-12-24)17-18-30-34(28,3)19-8-20-35(30,4)33(38)41-7/h9-16,21-22,30,36-37H,8,17-20H2,1-7H3/t30-,34-,35-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 556.75 g/mol, XLogP of 8.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-6,8-bis(4-methoxyanilino)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 11028095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).