2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde

C73H98N4O8 — CID 162824915

About 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde

2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde (PubChem CID 162824915) has the molecular formula C73H98N4O8 and a molecular weight of 1159.61 g/mol. Its IUPAC name is 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde
• PubChem CID: 162824915
• Molecular Formula: C73H98N4O8
• Molecular Weight: 1159.61 g/mol
• Exact Mass: 1158.74
• IUPAC Name: 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde
• SMILES: CNCCC1(C)C(=O)C2c3cc[nH]c3C3CCC2(C3)C2(C)C1CCC1(C)C2C(O)C2Cn3cc(C(C=O)c4cc(C5CCCCC5)cc(C5(O)CCOC6(CCCCC6)C5)c4)c4[nH]cc(c43)CCC(C)(CC(O)C3OC3(C)C)C3=C2C1(C)CC3=O
• InChI: InChI=1S/C73H98N4O8/c1-65(2)64(85-65)53(80)35-66(3)23-17-44-37-76-59-49(51(40-78)46-31-45(42-15-11-9-12-16-42)32-47(33-46)73(83)27-30-84-71(41-73)21-13-10-14-22-71)38-77(60(44)59)39-50-55-57(66)52(79)36-69(55,6)68(5)24-19-54-67(4,26-29-74-8)63(82)56-48-20-28-75-58(48)43-18-25-72(56,34-43)70(54,7)62(68)61(50)81/h20,28,31-33,37-38,40,42-43,50-51,53-54,56,61-62,64,74-76,80-81,83H,9-19,21-27,29-30,34-36,39,41H2,1-8H3
• InChIKey: ASKBCKGCWPYDGR-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 182.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.61
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde?

The IUPAC name of 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde (CID 162824915) is 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde.

What is the SMILES notation for 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde?

The canonical SMILES for 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde is CNCCC1(C)C(=O)C2c3cc[nH]c3C3CCC2(C3)C2(C)C1CCC1(C)C2C(O)C2Cn3cc(C(C=O)c4cc(C5CCCCC5)cc(C5(O)CCOC6(CCCCC6)C5)c4)c4[nH]cc(c43)CCC(C)(CC(O)C3OC3(C)C)C3=C2C1(C)CC3=O.

What is the InChIKey of 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde?

The InChIKey is ASKBCKGCWPYDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H98N4O8/c1-65(2)64(85-65)53(80)35-66(3)23-17-44-37-76-59-49(51(40-78)46-31-45(42-15-11-9-12-16-42)32-47(33-46)73(83)27-30-84-71(41-73)21-13-10-14-22-71)38-77(60(44)59)39-50-55-57(66)52(79)36-69(55,6)68(5)24-19-54-67(4,26-29-74-8)63(82)56-48-20-28-75-58(48)43-18-25-72(56,34-43)70(54,7)62(68)61(50)81/h20,28,31-33,37-38,40,42-43,50-51,53-54,56,61-62,64,74-76,80-81,83H,9-19,21-27,29-30,34-36,39,41H2,1-8H3.

What are the key properties of 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde?

2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde has a molecular weight of 1159.61 g/mol, XLogP of 12.81, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyclohexyl-5-(4-hydroxy-1-oxaspiro[5.5]undecan-4-yl)phenyl]-2-[32-[2-(3,3-dimethyloxiran-2-yl)-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-6-[2-(methylamino)ethyl]-7,34-dioxo-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)-hexaen-25-yl]acetaldehyde is sourced from PubChem (CID 162824915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).