(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione

C67H90N4O6 — CID 162824486

About (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione

(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione (PubChem CID 162824486) has the molecular formula C67H90N4O6 and a molecular weight of 1047.48 g/mol. Its IUPAC name is (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione.

Molecular Properties

• Compound Name: (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione
• PubChem CID: 162824486
• Molecular Formula: C67H90N4O6
• Molecular Weight: 1047.48 g/mol
• Exact Mass: 1046.69
• IUPAC Name: (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione
• SMILES: CNCC[C@]1(C)C(=O)[C@@H]2c3cc[nH]c3[C@@H]3CC[C@]2(C3)[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/C67H90N4O6/c1-61(2)60(77-61)49(73)33-62(3)20-14-42-35-70-55-45(30-38-28-43(39-12-10-9-11-13-39)31-44(29-38)40-18-26-76-27-19-40)36-71(56(42)55)37-47-51-53(62)48(72)34-65(51,6)64(5)21-16-50-63(4,23-25-68-8)59(75)52-46-17-24-69-54(46)41-15-22-67(52,32-41)66(50,7)58(64)57(47)74/h17,24,28-29,31,35-36,39-41,47,49-50,52,57-58,60,68-70,73-74H,9-16,18-23,25-27,30,32-34,37H2,1-8H3/t41-,47-,49-,50+,52+,57-,58+,60-,62+,63+,64+,65+,66-,67-/m1/s1
• InChIKey: DDZLZFYTHYZBNM-GNWGGJCTSA-N
• XLogP: 12.27
• TPSA: 144.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.48
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione?

The IUPAC name of (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione (CID 162824486) is (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione.

What is the SMILES notation for (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione?

The canonical SMILES for (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione is CNCC[C@]1(C)C(=O)[C@@H]2c3cc[nH]c3[C@@H]3CC[C@]2(C3)[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 (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione?

The InChIKey is DDZLZFYTHYZBNM-GNWGGJCTSA-N. The full InChI is InChI=1S/C67H90N4O6/c1-61(2)60(77-61)49(73)33-62(3)20-14-42-35-70-55-45(30-38-28-43(39-12-10-9-11-13-39)31-44(29-38)40-18-26-76-27-19-40)36-71(56(42)55)37-47-51-53(62)48(72)34-65(51,6)64(5)21-16-50-63(4,23-25-68-8)59(75)52-46-17-24-69-54(46)41-15-22-67(52,32-41)66(50,7)58(64)57(47)74/h17,24,28-29,31,35-36,39-41,47,49-50,52,57-58,60,68-70,73-74H,9-16,18-23,25-27,30,32-34,37H2,1-8H3/t41-,47-,49-,50+,52+,57-,58+,60-,62+,63+,64+,65+,66-,67-/m1/s1.

What are the key properties of (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione?

(1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione has a molecular weight of 1047.48 g/mol, XLogP of 12.27, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6S,8S,14R,17R,18R,19S,20S,21S,32S)-25-[[3-cyclohexyl-5-(oxan-4-yl)phenyl]methyl]-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-12,23,27-triazadecacyclo[19.14.1.114,17.123,26.02,19.05,18.08,17.09,13.033,36.029,37]octatriaconta-9(13),10,24,26(37),28,33(36)-hexaene-7,34-dione is sourced from PubChem (CID 162824486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).