4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid

C36H53NO4 — CID 22846187

IUPAC4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)c5cc(CN)ccc5C(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H53NO4/c1-22(2)7-6-8-23(3)30-13-14-31-28-12-10-25-20-26(15-17-35(25,4)32(28)16-18-36(30,31)5)41-34(40)29-19-24(21-37)9-11-27(29)33(38)39/h9-11,19,22-23,26,28,30-32H,6-8,12-18,20-21,37H2,1-5H3,(H,38,39)/t23-,26?,28?,30-,31?,32?,35+,36-/m1/s1
InChIKeyQIHYCGLIEGELKD-LVVFAEOHSA-N
MW563.82 g/mol
LogP8.41
Rot. Bonds9

About 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid

4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid (PubChem CID 22846187) has the molecular formula C36H53NO4 and a molecular weight of 563.82 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid
PubChem CID22846187
Molecular FormulaC36H53NO4
Molecular Weight563.82 g/mol
Exact Mass563.40
IUPAC Name4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid
SMILESCC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)c5cc(CN)ccc5C(=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C36H53NO4/c1-22(2)7-6-8-23(3)30-13-14-31-28-12-10-25-20-26(15-17-35(25,4)32(28)16-18-36(30,31)5)41-34(40)29-19-24(21-37)9-11-27(29)33(38)39/h9-11,19,22-23,26,28,30-32H,6-8,12-18,20-21,37H2,1-5H3,(H,38,39)/t23-,26?,28?,30-,31?,32?,35+,36-/m1/s1
InChIKeyQIHYCGLIEGELKD-LVVFAEOHSA-N
XLogP8.41
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.82
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid with MolForge

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Related Compounds

[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,4-dichlorobenzoate
CID 124899399
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-benzoylbenzoate
CID 10908100
[(3S,8R,9R,10R,13S,14R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 53393669
[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 59964186
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethyl carbonate
CID 57376098
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen carbonate
CID 147841236
benzyl [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 99570459
benzyl [(3S,8R,9R,10R,13R,14S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbonate
CID 11885718
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate;ethane;methanamine
CID 158498256
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutyl carbonate
CID 124897719
[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-methylbutyl carbonate
CID 11885806
[(3S,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] carbamate
CID 70988910

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid?
The IUPAC name of 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid (CID 22846187) is 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid.
What is the SMILES notation for 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid?
The canonical SMILES for 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid is CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(OC(=O)c5cc(CN)ccc5C(=O)O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid?
The InChIKey is QIHYCGLIEGELKD-LVVFAEOHSA-N. The full InChI is InChI=1S/C36H53NO4/c1-22(2)7-6-8-23(3)30-13-14-31-28-12-10-25-20-26(15-17-35(25,4)32(28)16-18-36(30,31)5)41-34(40)29-19-24(21-37)9-11-27(29)33(38)39/h9-11,19,22-23,26,28,30-32H,6-8,12-18,20-21,37H2,1-5H3,(H,38,39)/t23-,26?,28?,30-,31?,32?,35+,36-/m1/s1.
What are the key properties of 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid?
4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid has a molecular weight of 563.82 g/mol, XLogP of 8.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]benzoic acid is sourced from PubChem (CID 22846187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).