(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

C43H63N5O12 — CID 135311704

IUPAC(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
SMILESC[C@H](CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H63N5O12/c1-28(4-13-39(51)59-25-24-58-23-22-57-21-20-56-19-18-45-47-44)34-11-12-35-33-10-7-30-26-32(14-16-42(30,2)36(33)15-17-43(34,35)3)60-41(53)37(27-38(49)50)46-40(52)29-5-8-31(9-6-29)48(54)55/h5-6,8-9,28,30,32-37H,4,7,10-27H2,1-3H3,(H,46,52)(H,49,50)/t28-,30-,32-,33+,34?,35+,36+,37+,42+,43-/m1/s1
InChIKeyXGIDTHMONBWKLK-XHKPMNEOSA-N
MW842.00 g/mol
LogP7.06
Rot. Bonds23

About (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

(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 (PubChem CID 135311704) has the molecular formula C43H63N5O12 and a molecular weight of 842.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135311704
Molecular FormulaC43H63N5O12
Molecular Weight842.00 g/mol
Exact Mass841.45
IUPAC Name(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
SMILESC[C@H](CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H63N5O12/c1-28(4-13-39(51)59-25-24-58-23-22-57-21-20-56-19-18-45-47-44)34-11-12-35-33-10-7-30-26-32(14-16-42(30,2)36(33)15-17-43(34,35)3)60-41(53)37(27-38(49)50)46-40(52)29-5-8-31(9-6-29)48(54)55/h5-6,8-9,28,30,32-37H,4,7,10-27H2,1-3H3,(H,46,52)(H,49,50)/t28-,30-,32-,33+,34?,35+,36+,37+,42+,43-/m1/s1
InChIKeyXGIDTHMONBWKLK-XHKPMNEOSA-N
XLogP7.06
TPSA238.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.00
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(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
2-[2-(2-azidoethoxy)ethoxy]ethyl (4R)-4-[(3R,5R,10S,13R)-3-[[(2S)-2-aminopropanoyl]amino]-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 126640886
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
[(3R,5S,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] 4-nitrobenzoate
CID 14926856
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
(4-nitrophenyl)methyl (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]pentanoate
CID 155562286
(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis[[2-(4-nitrophenyl)acetyl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 101393506
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)c5ccc([N+](=O)[O-])cc5)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is XGIDTHMONBWKLK-XHKPMNEOSA-N. The full InChI is InChI=1S/C43H63N5O12/c1-28(4-13-39(51)59-25-24-58-23-22-57-21-20-56-19-18-45-47-44)34-11-12-35-33-10-7-30-26-32(14-16-42(30,2)36(33)15-17-43(34,35)3)60-41(53)37(27-38(49)50)46-40(52)29-5-8-31(9-6-29)48(54)55/h5-6,8-9,28,30,32-37H,4,7,10-27H2,1-3H3,(H,46,52)(H,49,50)/t28-,30-,32-,33+,34?,35+,36+,37+,42+,43-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 842.00 g/mol, XLogP of 7.06, 23 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135311704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).