[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate

C61H92N8O19 — CID 86293801

About [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate

[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate (PubChem CID 86293801) has the molecular formula C61H92N8O19 and a molecular weight of 1241.44 g/mol. Its IUPAC name is [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate
• PubChem CID: 86293801
• Molecular Formula: C61H92N8O19
• Molecular Weight: 1241.44 g/mol
• Exact Mass: 1240.65
• IUPAC Name: [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate
• SMILES: CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(=O)NCC(=O)NCCOCCOCC(=O)Nc4ccc(OC)c(C(N)=O)c4O)[C@H]4C[C@@H](OC(=O)NCC(=O)NCCOCCOCC(=O)Nc5ccc(OC)c(C(N)=O)c5O)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C61H92N8O19/c1-7-8-9-10-19-61(4,80)46-16-11-38-37-31-45(88-58(79)67-33-48(71)65-23-25-84-27-29-86-35-50(73)69-42-13-15-44(82-6)52(54(42)75)56(63)77)40-30-36(17-20-59(40,2)39(37)18-21-60(38,46)3)87-57(78)66-32-47(70)64-22-24-83-26-28-85-34-49(72)68-41-12-14-43(81-5)51(53(41)74)55(62)76/h12-15,36-40,45-46,74-75,80H,7-11,16-35H2,1-6H3,(H2,62,76)(H2,63,77)(H,64,70)(H,65,71)(H,66,78)(H,67,79)(H,68,72)(H,69,73)/t36-,37-,38-,39-,40+,45-,46-,59+,60-,61-/m0/s1
• InChIKey: QMSOPXZQGYTFAN-RBMHZOHOSA-N
• XLogP: 4.37
• TPSA: 395.31 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.44
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate?

The IUPAC name of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate (CID 86293801) is [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate.

What is the SMILES notation for [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate?

The canonical SMILES for [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate is CCCCCC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](OC(=O)NCC(=O)NCCOCCOCC(=O)Nc4ccc(OC)c(C(N)=O)c4O)[C@H]4C[C@@H](OC(=O)NCC(=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-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate?

The InChIKey is QMSOPXZQGYTFAN-RBMHZOHOSA-N. The full InChI is InChI=1S/C61H92N8O19/c1-7-8-9-10-19-61(4,80)46-16-11-38-37-31-45(88-58(79)67-33-48(71)65-23-25-84-27-29-86-35-50(73)69-42-13-15-44(82-6)52(54(42)75)56(63)77)40-30-36(17-20-59(40,2)39(37)18-21-60(38,46)3)87-57(78)66-32-47(70)64-22-24-83-26-28-85-34-49(72)68-41-12-14-43(81-5)51(53(41)74)55(62)76/h12-15,36-40,45-46,74-75,80H,7-11,16-35H2,1-6H3,(H2,62,76)(H2,63,77)(H,64,70)(H,65,71)(H,66,78)(H,67,79)(H,68,72)(H,69,73)/t36-,37-,38-,39-,40+,45-,46-,59+,60-,61-/m0/s1.

What are the key properties of [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate?

[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 1241.44 g/mol, XLogP of 4.37, 34 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-[[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamoyloxy]-17-[(2S)-2-hydroxyoctan-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] N-[2-[2-[2-[2-(3-carbamoyl-2-hydroxy-4-methoxyanilino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 86293801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).