[(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate

C57H89F3N10O12 — CID 88572962

About [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate

[(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate (PubChem CID 88572962) has the molecular formula C57H89F3N10O12 and a molecular weight of 1163.39 g/mol. Its IUPAC name is [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate
• PubChem CID: 88572962
• Molecular Formula: C57H89F3N10O12
• Molecular Weight: 1163.39 g/mol
• Exact Mass: 1162.66
• IUPAC Name: [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate
• SMILES: CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)C3CC[C@@]21C)[C@@H](C)O)C(C)C
• InChI: InChI=1S/C57H89F3N10O12/c1-30(2)45(51(79)66-41(26-33-12-9-8-10-13-33)49(77)65-40(14-11-25-64-54(61)62)48(76)68-43(29-72)50(78)67-42(28-71)47(75)63-7)70-52(80)46(32(4)73)69-44(74)20-15-31(3)37-18-19-38-36-17-16-34-27-35(82-53(81)57(58,59)60)21-23-55(34,5)39(36)22-24-56(37,38)6/h8-10,12-13,30-32,34-43,45-46,71-73H,11,14-29H2,1-7H3,(H,63,75)(H,65,77)(H,66,79)(H,67,78)(H,68,76)(H,69,74)(H,70,80)(H4,61,62,64)/t31-,32-,34?,35-,36?,37-,38?,39?,40+,41+,42+,43+,45+,46?,55+,56-/m1/s1
• InChIKey: JRRKKEQLTKVDSR-AEWDUYSMSA-N
• XLogP: 1.51
• TPSA: 355.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.39
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate?

The IUPAC name of [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate (CID 88572962) is [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate?

The canonical SMILES for [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate is CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)C(NC(=O)CC[C@@H](C)[C@H]1CCC2C3CCC4C[C@H](OC(=O)C(F)(F)F)CC[C@]4(C)C3CC[C@@]21C)[C@@H](C)O)C(C)C.

What is the InChIKey of [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate?

The InChIKey is JRRKKEQLTKVDSR-AEWDUYSMSA-N. The full InChI is InChI=1S/C57H89F3N10O12/c1-30(2)45(51(79)66-41(26-33-12-9-8-10-13-33)49(77)65-40(14-11-25-64-54(61)62)48(76)68-43(29-72)50(78)67-42(28-71)47(75)63-7)70-52(80)46(32(4)73)69-44(74)20-15-31(3)37-18-19-38-36-17-16-34-27-35(82-53(81)57(58,59)60)21-23-55(34,5)39(36)22-24-56(37,38)6/h8-10,12-13,30-32,34-43,45-46,71-73H,11,14-29H2,1-7H3,(H,63,75)(H,65,77)(H,66,79)(H,67,78)(H,68,76)(H,69,74)(H,70,80)(H4,61,62,64)/t31-,32-,34?,35-,36?,37-,38?,39?,40+,41+,42+,43+,45+,46?,55+,56-/m1/s1.

What are the key properties of [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate?

[(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate has a molecular weight of 1163.39 g/mol, XLogP of 1.51, 27 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,10S,13R,17R)-17-[(2R)-5-[[(3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-hydroxy-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-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] 2,2,2-trifluoroacetate is sourced from PubChem (CID 88572962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).