[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate

C61H88FN7O13 — CID 158593811

About [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate (PubChem CID 158593811) has the molecular formula C61H88FN7O13 and a molecular weight of 1146.41 g/mol. Its IUPAC name is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate
• PubChem CID: 158593811
• Molecular Formula: C61H88FN7O13
• Molecular Weight: 1146.41 g/mol
• Exact Mass: 1145.64
• IUPAC Name: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate
• SMILES: CC(C)[C@H](NCCN(C)CCNC(=O)COC1C#CCCCCC1)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1
• InChI: InChI=1S/C61H88FN7O13/c1-39(2)54(65-29-31-69(6)30-28-64-52(74)38-80-46-15-10-8-7-9-11-16-46)49(71)33-42(14-12-26-66-56(63)77)55(76)68-44-21-18-41(19-22-44)36-82-57(78)67-27-13-17-53(75)81-37-51(73)61(79)40(3)32-48-47-23-20-43-34-45(70)24-25-58(43,4)60(47,62)50(72)35-59(48,61)5/h18-19,21-22,24-25,34,39-40,42,46-48,50,54,65,72,79H,7-10,12-15,17,20,23,26-33,35-38H2,1-6H3,(H,64,74)(H,67,78)(H,68,76)(H3,63,66,77)/t40-,42?,46?,47+,48+,50+,54+,58+,59+,60+,61+/m1/s1
• InChIKey: UKKILYKKJILGIX-UWFFFTGCSA-N
• XLogP: 5.13
• TPSA: 294.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1146.41
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate?

The IUPAC name of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate (CID 158593811) is [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate.

What is the SMILES notation for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate?

The canonical SMILES for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate is CC(C)[C@H](NCCN(C)CCNC(=O)COC1C#CCCCCC1)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCCC(=O)OCC(=O)[C@@]2(O)[C@H](C)C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]32C)cc1.

What is the InChIKey of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate?

The InChIKey is UKKILYKKJILGIX-UWFFFTGCSA-N. The full InChI is InChI=1S/C61H88FN7O13/c1-39(2)54(65-29-31-69(6)30-28-64-52(74)38-80-46-15-10-8-7-9-11-16-46)49(71)33-42(14-12-26-66-56(63)77)55(76)68-44-21-18-41(19-22-44)36-82-57(78)67-27-13-17-53(75)81-37-51(73)61(79)40(3)32-48-47-23-20-43-34-45(70)24-25-58(43,4)60(47,62)50(72)35-59(48,61)5/h18-19,21-22,24-25,34,39-40,42,46-48,50,54,65,72,79H,7-10,12-15,17,20,23,26-33,35-38H2,1-6H3,(H,64,74)(H,67,78)(H,68,76)(H3,63,66,77)/t40-,42?,46?,47+,48+,50+,54+,58+,59+,60+,61+/m1/s1.

What are the key properties of [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate?

[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate has a molecular weight of 1146.41 g/mol, XLogP of 5.13, 29 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate is sourced from PubChem (CID 158593811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).