[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate

C81H120N12O27 — CID 86294168

About [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate

[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate (PubChem CID 86294168) has the molecular formula C81H120N12O27 and a molecular weight of 1693.91 g/mol. Its IUPAC name is [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate
• PubChem CID: 86294168
• Molecular Formula: C81H120N12O27
• Molecular Weight: 1693.91 g/mol
• Exact Mass: 1692.84
• IUPAC Name: [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate
• SMILES: CCCCCC[C@](C)(OC(=O)[C@H](N)CC(=O)NCCOCCOCC(=O)Nc1ccc(OC)c(C(N)=O)c1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(=O)[C@H](N)CC(=O)NCCOCCOCC(=O)Nc4ccc(OC)c(C(N)=O)c4O)[C@H]4C[C@@H](OC(=O)[C@@H](N)CC(=O)NCCOCCOCC(=O)Nc5ccc(OC)c(C(N)=O)c5O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C81H120N12O27/c1-8-9-10-11-22-81(4,120-78(108)52(84)41-63(96)90-27-30-114-33-36-117-44-66(99)93-55-15-18-58(111-7)69(72(55)102)75(87)105)60-19-12-47-46-38-59(119-77(107)51(83)40-62(95)89-26-29-113-32-35-116-43-65(98)92-54-14-17-57(110-6)68(71(54)101)74(86)104)49-37-45(20-23-79(49,2)48(46)21-24-80(47,60)3)118-76(106)50(82)39-61(94)88-25-28-112-31-34-115-42-64(97)91-53-13-16-56(109-5)67(70(53)100)73(85)103/h13-18,45-52,59-60,100-102H,8-12,19-44,82-84H2,1-7H3,(H2,85,103)(H2,86,104)(H2,87,105)(H,88,94)(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,93,99)/t45-,46-,47-,48-,49+,50-,51+,52+,59-,60-,79+,80-,81-/m0/s1
• InChIKey: FSZYKGOTVBUIOR-JXSUDCLYSA-N
• XLogP: 2.31
• TPSA: 604.59 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 30
• Rotatable Bonds: 51
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1693.91
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The IUPAC name of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate (CID 86294168) is [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate.

What is the SMILES notation for [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The canonical SMILES for [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate is CCCCCC[C@](C)(OC(=O)[C@H](N)CC(=O)NCCOCCOCC(=O)Nc1ccc(OC)c(C(N)=O)c1O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(=O)[C@H](N)CC(=O)NCCOCCOCC(=O)Nc4ccc(OC)c(C(N)=O)c4O)[C@H]4C[C@@H](OC(=O)[C@@H](N)CC(=O)NCCOCCOCC(=O)Nc5ccc(OC)c(C(N)=O)c5O)CC[C@]4(C)[C@H]3CC[C@@]21C.

What is the InChIKey of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate?

The InChIKey is FSZYKGOTVBUIOR-JXSUDCLYSA-N. The full InChI is InChI=1S/C81H120N12O27/c1-8-9-10-11-22-81(4,120-78(108)52(84)41-63(96)90-27-30-114-33-36-117-44-66(99)93-55-15-18-58(111-7)69(72(55)102)75(87)105)60-19-12-47-46-38-59(119-77(107)51(83)40-62(95)89-26-29-113-32-35-116-43-65(98)92-54-14-17-57(110-6)68(71(54)101)74(86)104)49-37-45(20-23-79(49,2)48(46)21-24-80(47,60)3)118-76(106)50(82)39-61(94)88-25-28-112-31-34-115-42-64(97)91-53-13-16-56(109-5)67(70(53)100)73(85)103/h13-18,45-52,59-60,100-102H,8-12,19-44,82-84H2,1-7H3,(H2,85,103)(H2,86,104)(H2,87,105)(H,88,94)(H,89,95)(H,90,96)(H,91,97)(H,92,98)(H,93,99)/t45-,46-,47-,48-,49+,50-,51+,52+,59-,60-,79+,80-,81-/m0/s1.

What are the key properties of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate?

[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate has a molecular weight of 1693.91 g/mol, XLogP of 2.31, 51 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxy-17-[(2S)-2-[(2R)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoyl]oxyoctan-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] (2S)-2-amino-4-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 86294168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).