4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline

C41H62N2O2 — CID 150524056

IUPAC4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(OCc4ccc(N)cc4)C4CC(OCc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H62N2O2/c1-27(2)7-6-8-28(3)35-17-18-36-34-24-39(45-26-30-11-15-32(43)16-12-30)38-23-33(44-25-29-9-13-31(42)14-10-29)19-21-41(38,5)37(34)20-22-40(35,36)4/h9-16,27-28,33-39H,6-8,17-26,42-43H2,1-5H3/t28-,33?,34+,35-,36+,37+,38?,39?,40-,41-/m1/s1
InChIKeyICKZYIIKLKGFCP-IZEUJRGSSA-N
MW614.96 g/mol
LogP10.05
Rot. Bonds11

About 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline

4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline (PubChem CID 150524056) has the molecular formula C41H62N2O2 and a molecular weight of 614.96 g/mol. Its IUPAC name is 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline.

Molecular Properties

Compound Name4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline
PubChem CID150524056
Molecular FormulaC41H62N2O2
Molecular Weight614.96 g/mol
Exact Mass614.48
IUPAC Name4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(OCc4ccc(N)cc4)C4CC(OCc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C41H62N2O2/c1-27(2)7-6-8-28(3)35-17-18-36-34-24-39(45-26-30-11-15-32(43)16-12-30)38-23-33(44-25-29-9-13-31(42)14-10-29)19-21-41(38,5)37(34)20-22-40(35,36)4/h9-16,27-28,33-39H,6-8,17-26,42-43H2,1-5H3/t28-,33?,34+,35-,36+,37+,38?,39?,40-,41-/m1/s1
InChIKeyICKZYIIKLKGFCP-IZEUJRGSSA-N
XLogP10.05
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.96
LogP ≤ 510.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline with MolForge

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Related Compounds

[(3S,5S,6S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-trimethylsilane
CID 91751732
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-aminobenzoate
CID 168664953
4-[4-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]but-2-enoxy]benzene-1,3-diamine
CID 123814044
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(4-nitrobenzoyl)oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-nitrobenzoate
CID 102145814
5-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]benzene-1,3-diamine
CID 141204696
4-[[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]benzene-1,3-diamine
CID 102380534
(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-phenylmethoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 52934533
N-[[6-[(1,3-dioxo-2-benzofuran-5-yl)-oxidoazaniumyl]oxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1,3-dioxo-2-benzofuran-5-amine oxide
CID 163835157
6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol
CID 71343476
(3R,5S,8S,9S,10S,11R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-phenylmethoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-ol
CID 11167846

Frequently Asked Questions

What is the IUPAC name of 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline?
The IUPAC name of 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline (CID 150524056) is 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline.
What is the SMILES notation for 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline?
The canonical SMILES for 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(OCc4ccc(N)cc4)C4CC(OCc5ccc(N)cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline?
The InChIKey is ICKZYIIKLKGFCP-IZEUJRGSSA-N. The full InChI is InChI=1S/C41H62N2O2/c1-27(2)7-6-8-28(3)35-17-18-36-34-24-39(45-26-30-11-15-32(43)16-12-30)38-23-33(44-25-29-9-13-31(42)14-10-29)19-21-41(38,5)37(34)20-22-40(35,36)4/h9-16,27-28,33-39H,6-8,17-26,42-43H2,1-5H3/t28-,33?,34+,35-,36+,37+,38?,39?,40-,41-/m1/s1.
What are the key properties of 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline?
4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline has a molecular weight of 614.96 g/mol, XLogP of 10.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8S,9S,10R,13R,14S,17R)-6-[(4-aminophenyl)methoxy]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]aniline is sourced from PubChem (CID 150524056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).