(3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

C38H50N2O5 — CID 127035351

IUPAC(3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5Cc6[nH]c7ccccc7c6C[C@H]5C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C38H50N2O5/c1-22(9-14-35(42)40-21-33-28(20-34(40)36(43)44)26-7-5-6-8-32(26)39-33)29-12-13-30-27-11-10-24-19-25(45-23(2)41)15-17-37(24,3)31(27)16-18-38(29,30)4/h5-8,10,22,25,27,29-31,34,39H,9,11-21H2,1-4H3,(H,43,44)/t22-,25+,27+,29-,30+,31+,34+,37+,38-/m1/s1
InChIKeyKOTKPFCZFZKVFD-CGYGUCRDSA-N
MW614.83 g/mol
LogP7.43
Rot. Bonds6

About (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

(3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 127035351) has the molecular formula C38H50N2O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
PubChem CID127035351
Molecular FormulaC38H50N2O5
Molecular Weight614.83 g/mol
Exact Mass614.37
IUPAC Name(3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5Cc6[nH]c7ccccc7c6C[C@H]5C(=O)O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C38H50N2O5/c1-22(9-14-35(42)40-21-33-28(20-34(40)36(43)44)26-7-5-6-8-32(26)39-33)29-12-13-30-27-11-10-24-19-25(45-23(2)41)15-17-37(24,3)31(27)16-18-38(29,30)4/h5-8,10,22,25,27,29-31,34,39H,9,11-21H2,1-4H3,(H,43,44)/t22-,25+,27+,29-,30+,31+,34+,37+,38-/m1/s1
InChIKeyKOTKPFCZFZKVFD-CGYGUCRDSA-N
XLogP7.43
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Related Compounds

2-Acetyl-1,1-dimethyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
CID 326788
(2S)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 71718651
2-Acetyl-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
CID 3089153
Boc-D-Tpi-OH
CID 1268156
N-alpha-(t-Butyloxycarbonyl)-1,2,3,4-tetrahydronorharman-L-3-carboxylic acid
CID 1268155
(2R)-1-[(2R)-2-(2-adamantyloxycarbonylamino)-3-(1H-indol-3-yl)-2-methylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 44351477
methyl 2-[[2-[[(1S,15R,18S,19R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]acetyl]amino]acetate
CID 44402531
methyl 2-[[(1S,15R,18S,19R)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carbonyl]amino]acetate
CID 44402579
(S)-2-(5-((4aR,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl)pentanamido)-3-(1H-indol-3-yl)propanoic acid
CID 44563375
(3S)-2-[(2S)-2-amino-4-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46201884
(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46201885
(3S)-2-[(2S)-2-amino-3-phenylpropanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 46206423

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid (CID 127035351) is (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5Cc6[nH]c7ccccc7c6C[C@H]5C(=O)O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is KOTKPFCZFZKVFD-CGYGUCRDSA-N. The full InChI is InChI=1S/C38H50N2O5/c1-22(9-14-35(42)40-21-33-28(20-34(40)36(43)44)26-7-5-6-8-32(26)39-33)29-12-13-30-27-11-10-24-19-25(45-23(2)41)15-17-37(24,3)31(27)16-18-38(29,30)4/h5-8,10,22,25,27,29-31,34,39H,9,11-21H2,1-4H3,(H,43,44)/t22-,25+,27+,29-,30+,31+,34+,37+,38-/m1/s1.
What are the key properties of (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid?
(3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 614.83 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 127035351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).