(2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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

C70H91N3O7 — CID 162824009

About (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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

(2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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 162824009) has the molecular formula C70H91N3O7 and a molecular weight of 1086.51 g/mol. Its IUPAC name is (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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: (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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: 162824009
• Molecular Formula: C70H91N3O7
• Molecular Weight: 1086.51 g/mol
• Exact Mass: 1085.69
• IUPAC Name: (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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: CC1(C)O[C@@H]1[C@H](O)C[C@]1(C)CCc2c[nH]c3c([C@H](C=O)c4cc(C5CCCCC5)cc(C5CCOCC5)c4)cn(c23)C[C@@H]2C3=C1C(=O)C[C@]3(C)[C@@]1(C)CC[C@@H]3[C@](C)([C@H]1[C@@H]2O)[C@@]12CC[C@@H](C1)c1[nH]ccc1[C@@H]2C(=O)[C@@]3(C)C1CCCC1
• InChI: InChI=1S/C70H91N3O7/c1-64(2)63(80-64)52(76)33-65(3)23-17-42-35-72-58-48(50(38-74)45-30-43(39-13-9-8-10-14-39)29-44(31-45)40-21-27-79-28-22-40)36-73(59(42)58)37-49-54-56(65)51(75)34-67(54,5)66(4)24-19-53-68(6,46-15-11-12-16-46)62(78)55-47-20-26-71-57(47)41-18-25-70(55,32-41)69(53,7)61(66)60(49)77/h20,26,29-31,35-36,38-41,46,49-50,52-53,55,60-61,63,71-72,76-77H,8-19,21-25,27-28,32-34,37H2,1-7H3/t41-,49+,50+,52+,53-,55+,60+,61-,63+,65-,66-,67-,68-,69+,70-/m0/s1
• InChIKey: JZQFEYHDAQKPFQ-QWTSOZTRSA-N
• XLogP: 13.59
• TPSA: 149.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.51
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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 (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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 162824009) is (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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 (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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 (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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 CC1(C)O[C@@H]1[C@H](O)C[C@]1(C)CCc2c[nH]c3c([C@H](C=O)c4cc(C5CCCCC5)cc(C5CCOCC5)c4)cn(c23)C[C@@H]2C3=C1C(=O)C[C@]3(C)[C@@]1(C)CC[C@@H]3[C@](C)([C@H]1[C@@H]2O)[C@@]12CC[C@@H](C1)c1[nH]ccc1[C@@H]2C(=O)[C@@]3(C)C1CCCC1.

What is the InChIKey of (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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 JZQFEYHDAQKPFQ-QWTSOZTRSA-N. The full InChI is InChI=1S/C70H91N3O7/c1-64(2)63(80-64)52(76)33-65(3)23-17-42-35-72-58-48(50(38-74)45-30-43(39-13-9-8-10-14-39)29-44(31-45)40-21-27-79-28-22-40)36-73(59(42)58)37-49-54-56(65)51(75)34-67(54,5)66(4)24-19-53-68(6,46-15-11-12-16-46)62(78)55-47-20-26-71-57(47)41-18-25-70(55,32-41)69(53,7)61(66)60(49)77/h20,26,29-31,35-36,38-41,46,49-50,52-53,55,60-61,63,71-72,76-77H,8-19,21-25,27-28,32-34,37H2,1-7H3/t41-,49+,50+,52+,53-,55+,60+,61-,63+,65-,66-,67-,68-,69+,70-/m0/s1.

What are the key properties of (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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?

(2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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 1086.51 g/mol, XLogP of 13.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-cyclohexyl-5-(oxan-4-yl)phenyl]-2-[(1R,2S,5R,6S,8R,14S,17S,18R,19S,20S,21S,32S)-6-cyclopentyl-32-[(2R)-2-[(2R)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl]-20-hydroxy-1,2,6,18,32-pentamethyl-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 162824009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).