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

C27H35NO2 — CID 11825655

IUPACmethyl (1R,4aS,10aR)-6-anilino-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(Nc4ccccc4)c(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C27H35NO2/c1-18(2)21-16-19-12-13-24-26(3,14-9-15-27(24,4)25(29)30-5)22(19)17-23(21)28-20-10-7-6-8-11-20/h6-8,10-11,16-18,24,28H,9,12-15H2,1-5H3/t24-,26-,27-/m1/s1
InChIKeyOGMPBBNUQSXCFW-ZRJLEYOISA-N
MW405.58 g/mol
LogP6.74
Rot. Bonds4

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

methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 11825655) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID11825655
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Namemethyl (1R,4aS,10aR)-6-anilino-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(Nc4ccccc4)c(C(C)C)cc3CC[C@@H]12
InChIInChI=1S/C27H35NO2/c1-18(2)21-16-19-12-13-24-26(3,14-9-15-27(24,4)25(29)30-5)22(19)17-23(21)28-20-10-7-6-8-11-20/h6-8,10-11,16-18,24,28H,9,12-15H2,1-5H3/t24-,26-,27-/m1/s1
InChIKeyOGMPBBNUQSXCFW-ZRJLEYOISA-N
XLogP6.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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 (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
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
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
(1R,4aS,10aR)-6-[(4-fluorobenzoyl)amino]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580735
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
benzyl 6-[(4b,8-dimethyl-8-phenylmethoxycarbonyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;6-[(8-carboxy-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl)oxy]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 158678126
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 (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
methyl (1S,4aS)-6-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134866935

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-6-anilino-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-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 11825655) is methyl (1R,4aS,10aR)-6-anilino-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-anilino-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-anilino-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(Nc4ccccc4)c(C(C)C)cc3CC[C@@H]12.
What is the InChIKey of methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is OGMPBBNUQSXCFW-ZRJLEYOISA-N. The full InChI is InChI=1S/C27H35NO2/c1-18(2)21-16-19-12-13-24-26(3,14-9-15-27(24,4)25(29)30-5)22(19)17-23(21)28-20-10-7-6-8-11-20/h6-8,10-11,16-18,24,28H,9,12-15H2,1-5H3/t24-,26-,27-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 405.58 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 11825655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).