[(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate

C62H88N2O7 — CID 163519271

About [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate

[(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate (PubChem CID 163519271) has the molecular formula C62H88N2O7 and a molecular weight of 973.39 g/mol. Its IUPAC name is [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate
• PubChem CID: 163519271
• Molecular Formula: C62H88N2O7
• Molecular Weight: 973.39 g/mol
• Exact Mass: 972.66
• IUPAC Name: [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate
• SMILES: CC(=O)OC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)Cc5cnoc5[C@@H](CCC5(C)CC[C@]6(CO)CC[C@]7(C)C(C(O)C=C8[C@@]9(C)Cc%10cnoc%10[C@@H](C)[C@@H]9CC[C@]87C)C6C5)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
• InChI: InChI=1S/C62H88N2O7/c1-36-41-13-16-57(8)47(55(41,6)28-38-32-63-70-51(36)38)26-46(68)50-44-31-54(5,19-23-61(44,34-65)24-20-59(50,57)10)15-12-40-42-14-17-58(9)48(56(42,7)29-39-33-64-71-52(39)40)27-45(67)49-43-30-53(3,4)18-22-62(43,35-69-37(2)66)25-21-60(49,58)11/h26-27,32-33,36,40-44,46,49-50,65,68H,12-25,28-31,34-35H2,1-11H3/t36-,40-,41-,42-,43?,44?,46?,49?,50?,54?,55-,56-,57+,58+,59+,60+,61+,62+/m0/s1
• InChIKey: DJIXXNVJIOARRM-PQOIYNLSSA-N
• XLogP: 13.09
• TPSA: 135.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.39
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate?

The IUPAC name of [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate (CID 163519271) is [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate.

What is the SMILES notation for [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate?

The canonical SMILES for [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate is CC(=O)OC[C@]12CCC(C)(C)CC1C1C(=O)C=C3[C@@]4(C)Cc5cnoc5[C@@H](CCC5(C)CC[C@]6(CO)CC[C@]7(C)C(C(O)C=C8[C@@]9(C)Cc%10cnoc%10[C@@H](C)[C@@H]9CC[C@]87C)C6C5)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2.

What is the InChIKey of [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate?

The InChIKey is DJIXXNVJIOARRM-PQOIYNLSSA-N. The full InChI is InChI=1S/C62H88N2O7/c1-36-41-13-16-57(8)47(55(41,6)28-38-32-63-70-51(36)38)26-46(68)50-44-31-54(5,19-23-61(44,34-65)24-20-59(50,57)10)15-12-40-42-14-17-58(9)48(56(42,7)29-39-33-64-71-52(39)40)27-45(67)49-43-30-53(3,4)18-22-62(43,35-69-37(2)66)25-21-60(49,58)11/h26-27,32-33,36,40-44,46,49-50,65,68H,12-25,28-31,34-35H2,1-11H3/t36-,40-,41-,42-,43?,44?,46?,49?,50?,54?,55-,56-,57+,58+,59+,60+,61+,62+/m0/s1.

What are the key properties of [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate?

[(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate has a molecular weight of 973.39 g/mol, XLogP of 13.09, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5S,15S,22S,23S)-22-[2-[(1S,2R,5S,12R,15S,22S,23S)-12-hydroxy-5-(hydroxymethyl)-1,2,8,15,22-pentamethyl-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-8-yl]ethyl]-1,2,8,8,15-pentamethyl-12-oxo-20-oxa-19-azahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-13,17(21),18-trien-5-yl]methyl acetate is sourced from PubChem (CID 163519271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).