(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid

C42H56N4O10 — CID 162676705

IUPAC(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
InChIInChI=1S/C42H56N4O10/c1-24(5-12-38(50)54-18-17-44-46-43)31-10-11-32-30-8-6-26-21-28(13-15-41(26,2)33(30)14-16-42(31,32)3)55-40(52)34(23-37(48)49)45-36(47)19-25-20-39(51)56-35-22-27(53-4)7-9-29(25)35/h7,9,20,22,24,26,28,30-34H,5-6,8,10-19,21,23H2,1-4H3,(H,45,47)(H,48,49)/t24-,26-,28-,30+,31-,32+,33+,34+,41+,42-/m1/s1
InChIKeyQGVGSSHIWHHHMV-GYYQKKBLSA-N
MW776.93 g/mol
LogP7.14
Rot. Bonds15

About (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid (PubChem CID 162676705) has the molecular formula C42H56N4O10 and a molecular weight of 776.93 g/mol. Its IUPAC name is (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid
PubChem CID162676705
Molecular FormulaC42H56N4O10
Molecular Weight776.93 g/mol
Exact Mass776.40
IUPAC Name(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid
SMILESCOc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
InChIInChI=1S/C42H56N4O10/c1-24(5-12-38(50)54-18-17-44-46-43)31-10-11-32-30-8-6-26-21-28(13-15-41(26,2)33(30)14-16-42(31,32)3)55-40(52)34(23-37(48)49)45-36(47)19-25-20-39(51)56-35-22-27(53-4)7-9-29(25)35/h7,9,20,22,24,26,28,30-34H,5-6,8,10-19,21,23H2,1-4H3,(H,45,47)(H,48,49)/t24-,26-,28-,30+,31-,32+,33+,34+,41+,42-/m1/s1
InChIKeyQGVGSSHIWHHHMV-GYYQKKBLSA-N
XLogP7.14
TPSA207.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.93
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 135311704
(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 135311687
(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
CID 135311327
(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[5-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-4-oxobutanoic acid
CID 135311333
(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S)-17-[(2R)-5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)methyl]-4-oxobutanoic acid
CID 148810944
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[3-methoxy-2-(methoxymethyl)propanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454268
4-[(3R,5R,9R,10S,13R,14S)-3-[(2S)-2-amino-3-carboxypropanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 69298113
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
2-(2-azidoethoxy)ethyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-3-[[(2S)-3-(4-nitro-2,1,3-benzoxadiazol-7-yl)-2-phenylpropanoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 160790965
methyl (4R)-4-[(3R,10S,13R)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 170743189
(4R)-4-[5-(2-azidoacetyl)oxy-2,14-dimethyl-13-tetracyclo[8.6.0.02,7.011,14]hexadecanyl]pentanoic acid
CID 155486015
bis[17-[(2R)-5-azidopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzene-1,3-dicarboxylate
CID 134830658

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid (CID 162676705) is (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid is COc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1.
What is the InChIKey of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid?
The InChIKey is QGVGSSHIWHHHMV-GYYQKKBLSA-N. The full InChI is InChI=1S/C42H56N4O10/c1-24(5-12-38(50)54-18-17-44-46-43)31-10-11-32-30-8-6-26-21-28(13-15-41(26,2)33(30)14-16-42(31,32)3)55-40(52)34(23-37(48)49)45-36(47)19-25-20-39(51)56-35-22-27(53-4)7-9-29(25)35/h7,9,20,22,24,26,28,30-34H,5-6,8,10-19,21,23H2,1-4H3,(H,45,47)(H,48,49)/t24-,26-,28-,30+,31-,32+,33+,34+,41+,42-/m1/s1.
What are the key properties of (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid has a molecular weight of 776.93 g/mol, XLogP of 7.14, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-(2-azidoethoxy)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-[[2-(7-methoxy-2-oxochromen-4-yl)acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162676705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).