(1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione

C63H93N3O6 — CID 163097063

About (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione

(1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione (PubChem CID 163097063) has the molecular formula C63H93N3O6 and a molecular weight of 988.45 g/mol. Its IUPAC name is (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione.

Molecular Properties

• Compound Name: (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione
• PubChem CID: 163097063
• Molecular Formula: C63H93N3O6
• Molecular Weight: 988.45 g/mol
• Exact Mass: 987.71
• IUPAC Name: (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione
• SMILES: CNCc1cc(O)cc([C@H]2C[C@]3(C)[C@H]4[C@H](C[C@@]5(C)[C@@H]3CCC3=C([C@@H](C[C@@H](O)[C@H]6O[C@]6(C)[C@H]6CCC[C@@H]6c6cc(N)cc(CC(C)C)c6)C6CCCCC6)C(=O)C[C@@]35C)NC[C@](C)(O)CCCC[C@@]4(C)C2=O)c1
• InChI: InChI=1S/C63H93N3O6/c1-37(2)24-38-25-41(29-43(64)27-38)45-18-15-19-48(45)63(8)57(72-63)51(68)31-46(40-16-11-10-12-17-40)54-49-20-21-53-60(5)32-47(42-26-39(35-65-9)28-44(67)30-42)56(70)59(4)23-14-13-22-58(3,71)36-66-50(55(59)60)33-62(53,7)61(49,6)34-52(54)69/h25-30,37,40,45-48,50-51,53,55,57,65-68,71H,10-24,31-36,64H2,1-9H3/t45-,46+,47-,48+,50+,51-,53-,55+,57-,58-,59-,60+,61+,62+,63-/m1/s1
• InChIKey: ZDWIRZULKPBUCR-VDVJGWRXSA-N
• XLogP: 11.65
• TPSA: 157.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.45
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione?

The IUPAC name of (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione (CID 163097063) is (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione.

What is the SMILES notation for (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione?

The canonical SMILES for (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione is CNCc1cc(O)cc([C@H]2C[C@]3(C)[C@H]4[C@H](C[C@@]5(C)[C@@H]3CCC3=C([C@@H](C[C@@H](O)[C@H]6O[C@]6(C)[C@H]6CCC[C@@H]6c6cc(N)cc(CC(C)C)c6)C6CCCCC6)C(=O)C[C@@]35C)NC[C@](C)(O)CCCC[C@@]4(C)C2=O)c1.

What is the InChIKey of (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione?

The InChIKey is ZDWIRZULKPBUCR-VDVJGWRXSA-N. The full InChI is InChI=1S/C63H93N3O6/c1-37(2)24-38-25-41(29-43(64)27-38)45-18-15-19-48(45)63(8)57(72-63)51(68)31-46(40-16-11-10-12-17-40)54-49-20-21-53-60(5)32-47(42-26-39(35-65-9)28-44(67)30-42)56(70)59(4)23-14-13-22-58(3,71)36-66-50(55(59)60)33-62(53,7)61(49,6)34-52(54)69/h25-30,37,40,45-48,50-51,53,55,57,65-68,71H,10-24,31-36,64H2,1-9H3/t45-,46+,47-,48+,50+,51-,53-,55+,57-,58-,59-,60+,61+,62+,63-/m1/s1.

What are the key properties of (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione?

(1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione has a molecular weight of 988.45 g/mol, XLogP of 11.65, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5R,10R,13S,15S,16R,23R,24R)-19-[(1S,3R)-3-[(2R,3R)-3-[(1S,2S)-2-[3-amino-5-(2-methylpropyl)phenyl]cyclopentyl]-3-methyloxiran-2-yl]-1-cyclohexyl-3-hydroxypropyl]-10-hydroxy-3-[3-hydroxy-5-(methylaminomethyl)phenyl]-1,5,10,15,16-pentamethyl-12-azapentacyclo[11.10.1.05,24.015,23.016,20]tetracos-19-ene-4,18-dione is sourced from PubChem (CID 163097063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).