(1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione

C65H94N4O6 — CID 162836637

About (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione

(1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione (PubChem CID 162836637) has the molecular formula C65H94N4O6 and a molecular weight of 1027.49 g/mol. Its IUPAC name is (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione.

Molecular Properties

• Compound Name: (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione
• PubChem CID: 162836637
• Molecular Formula: C65H94N4O6
• Molecular Weight: 1027.49 g/mol
• Exact Mass: 1026.72
• IUPAC Name: (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione
• SMILES: CNCC[C@]1(C)C(=O)C[C@]2(CC[C@H](CNC)C2)[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc(C7CCOCC7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21
• InChI: InChI=1S/C65H94N4O6/c1-59(2)58(75-59)49(71)32-60(3)20-16-43-36-68-54-46(29-40-27-44(41-13-11-10-12-14-41)30-45(28-40)42-18-25-74-26-19-42)37-69(55(43)54)38-47-52-53(60)48(70)33-63(52,6)62(5)21-17-50-61(4,23-24-66-8)51(72)34-65(22-15-39(31-65)35-67-9)64(50,7)57(62)56(47)73/h27-28,30,36-37,39,41-42,47,49-50,56-58,66-68,71,73H,10-26,29,31-35,38H2,1-9H3/t39-,47+,49+,50-,56+,57-,58+,60-,61-,62-,63-,64+,65+/m0/s1
• InChIKey: XLJBCWRKGICHJY-LAPOTVJSSA-N
• XLogP: 11.28
• TPSA: 141.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.49
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione?

The IUPAC name of (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione (CID 162836637) is (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione.

What is the SMILES notation for (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione?

The canonical SMILES for (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione is CNCC[C@]1(C)C(=O)C[C@]2(CC[C@H](CNC)C2)[C@@]2(C)[C@H]3[C@H](O)[C@@H]4Cn5cc(Cc6cc(C7CCCCC7)cc(C7CCOCC7)c6)c6[nH]cc(c65)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21.

What is the InChIKey of (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione?

The InChIKey is XLJBCWRKGICHJY-LAPOTVJSSA-N. The full InChI is InChI=1S/C65H94N4O6/c1-59(2)58(75-59)49(71)32-60(3)20-16-43-36-68-54-46(29-40-27-44(41-13-11-10-12-14-41)30-45(28-40)42-18-25-74-26-19-42)37-69(55(43)54)38-47-52-53(60)48(70)33-63(52,6)62(5)21-17-50-61(4,23-24-66-8)51(72)34-65(22-15-39(31-65)35-67-9)64(50,7)57(62)56(47)73/h27-28,30,36-37,39,41-42,47,49-50,56-58,66-68,71,73H,10-26,29,31-35,38H2,1-9H3/t39-,47+,49+,50-,56+,57-,58+,60-,61-,62-,63-,64+,65+/m0/s1.

What are the key properties of (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione?

(1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione has a molecular weight of 1027.49 g/mol, XLogP of 11.28, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3S,3'S,4R,5R,8S,9R,12S,13R,17S)-24-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-17-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-2-hydroxy-4,8,12,13,17-pentamethyl-8-[2-(methylamino)ethyl]-3'-(methylaminomethyl)spiro[22,26-diazaheptacyclo[14.11.1.120,23.03,12.04,9.013,28.026,29]nonacosa-16(28),20,23(29),24-tetraene-5,1'-cyclopentane]-7,15-dione is sourced from PubChem (CID 162836637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).