3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid

C34H54N2O3 — CID 175888373

IUPAC3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)COc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C34H54N2O3/c1-21(20-39-31-26(32(37)38)18-24(35)19-30(31)36)8-7-9-22(2)27-13-14-28-25-12-11-23-10-5-6-16-33(23,3)29(25)15-17-34(27,28)4/h18-19,21-23,25,27-29H,5-17,20,35-36H2,1-4H3,(H,37,38)/t21?,22-,23?,25+,27-,28+,29+,33+,34-/m1/s1
InChIKeyHJMDKBBRSUIJBI-AOFKKLARSA-N
MW538.82 g/mol
LogP8.42
Rot. Bonds9

About 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid

3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid (PubChem CID 175888373) has the molecular formula C34H54N2O3 and a molecular weight of 538.82 g/mol. Its IUPAC name is 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid.

Molecular Properties

Compound Name3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid
PubChem CID175888373
Molecular FormulaC34H54N2O3
Molecular Weight538.82 g/mol
Exact Mass538.41
IUPAC Name3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid
SMILESCC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)COc1c(N)cc(N)cc1C(=O)O
InChIInChI=1S/C34H54N2O3/c1-21(20-39-31-26(32(37)38)18-24(35)19-30(31)36)8-7-9-22(2)27-13-14-28-25-12-11-23-10-5-6-16-33(23,3)29(25)15-17-34(27,28)4/h18-19,21-23,25,27-29H,5-17,20,35-36H2,1-4H3,(H,37,38)/t21?,22-,23?,25+,27-,28+,29+,33+,34-/m1/s1
InChIKeyHJMDKBBRSUIJBI-AOFKKLARSA-N
XLogP8.42
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid with MolForge

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Related Compounds

3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptyl]benzoic acid
CID 141161560
[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptyl] acetate
CID 57347284
[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptyl] 2-methylpropanoate
CID 141134275
[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptyl] icosanoate
CID 140988271
[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptyl] hexacosanoate
CID 162371911
(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-1-ol;methoxymethane
CID 69168181
benzene-1,3-diamine;(8R,9S,10S,13R,14S,17R)-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]phenanthrene
CID 174693446
3-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]-4-phenylpyrrole-2,5-dione
CID 141039227
(8R)-8-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]nonanoic acid
CID 141013079
(10S,13R)-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]phenanthrene;2,6,10,15,19,23-hexamethyltetracosane
CID 167615912
(10R,13S)-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]phenanthrene
CID 6431239
(10S,13R)-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]phenanthrene
CID 166052269

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid?
The IUPAC name of 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid (CID 175888373) is 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid.
What is the SMILES notation for 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid?
The canonical SMILES for 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid is CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]12C)COc1c(N)cc(N)cc1C(=O)O.
What is the InChIKey of 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid?
The InChIKey is HJMDKBBRSUIJBI-AOFKKLARSA-N. The full InChI is InChI=1S/C34H54N2O3/c1-21(20-39-31-26(32(37)38)18-24(35)19-30(31)36)8-7-9-22(2)27-13-14-28-25-12-11-23-10-5-6-16-33(23,3)29(25)15-17-34(27,28)4/h18-19,21-23,25,27-29H,5-17,20,35-36H2,1-4H3,(H,37,38)/t21?,22-,23?,25+,27-,28+,29+,33+,34-/m1/s1.
What are the key properties of 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid?
3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid has a molecular weight of 538.82 g/mol, XLogP of 8.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-[(6R)-6-[(8R,9S,10S,13R,14S,17R)-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-methylheptoxy]benzoic acid is sourced from PubChem (CID 175888373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).