4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride

C34H55ClN2O2 — CID 70251540

IUPAC4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](NC(=O)c5ccc(N)cc5O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
InChIInChI=1S/C34H54N2O2.ClH/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(36-32(38)27-12-10-24(35)20-31(27)37)15-17-33(23,4)30(26)16-18-34(28,29)5;/h10,12,20-23,25-26,28-30,37H,6-9,11,13-19,35H2,1-5H3,(H,36,38);1H/t22-,23?,25-,26+,28-,29+,30+,33+,34-;/m1./s1
InChIKeyCJENFSJAIDCLAJ-ICAQWQFUSA-N
MW559.28 g/mol
LogP8.62
Rot. Bonds7

About 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride

4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride (PubChem CID 70251540) has the molecular formula C34H55ClN2O2 and a molecular weight of 559.28 g/mol. Its IUPAC name is 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride
PubChem CID70251540
Molecular FormulaC34H55ClN2O2
Molecular Weight559.28 g/mol
Exact Mass558.40
IUPAC Name4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](NC(=O)c5ccc(N)cc5O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl
InChIInChI=1S/C34H54N2O2.ClH/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(36-32(38)27-12-10-24(35)20-31(27)37)15-17-33(23,4)30(26)16-18-34(28,29)5;/h10,12,20-23,25-26,28-30,37H,6-9,11,13-19,35H2,1-5H3,(H,36,38);1H/t22-,23?,25-,26+,28-,29+,30+,33+,34-;/m1./s1
InChIKeyCJENFSJAIDCLAJ-ICAQWQFUSA-N
XLogP8.62
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.28
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride?
The IUPAC name of 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride (CID 70251540) is 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride?
The canonical SMILES for 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@H](NC(=O)c5ccc(N)cc5O)CC[C@]4(C)[C@H]3CC[C@]12C.Cl.
What is the InChIKey of 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride?
The InChIKey is CJENFSJAIDCLAJ-ICAQWQFUSA-N. The full InChI is InChI=1S/C34H54N2O2.ClH/c1-21(2)7-6-8-22(3)28-13-14-29-26-11-9-23-19-25(36-32(38)27-12-10-24(35)20-31(27)37)15-17-33(23,4)30(26)16-18-34(28,29)5;/h10,12,20-23,25-26,28-30,37H,6-9,11,13-19,35H2,1-5H3,(H,36,38);1H/t22-,23?,25-,26+,28-,29+,30+,33+,34-;/m1./s1.
What are the key properties of 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride?
4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride has a molecular weight of 559.28 g/mol, XLogP of 8.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(3R,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]-2-hydroxybenzamide;hydrochloride is sourced from PubChem (CID 70251540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).