(1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

C63H84N2O11 — CID 162988491

About (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione

(1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (PubChem CID 162988491) has the molecular formula C63H84N2O11 and a molecular weight of 1045.37 g/mol. Its IUPAC name is (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• PubChem CID: 162988491
• Molecular Formula: C63H84N2O11
• Molecular Weight: 1045.37 g/mol
• Exact Mass: 1044.61
• IUPAC Name: (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione
• SMILES: CC(C)CC[C@]1(C)O[C@H]2[C@@]3(CC[C@@H](CO)C3)C(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@H]5[C@H]6C[C@H]7C=CN8CNC[C@H]8[C@@H]7C[C@H]6CC[C@H]5O)OC(=O)[C@H]5O[C@]54[C@]2([C@H]2CCC[C@H](Cc4ccccc4)C2)[C@H](O)C(=O)[C@@H]31
• InChI: InChI=1S/C63H84N2O11/c1-35(2)15-21-59(4)51-50(68)52(69)62(41-12-8-11-37(26-41)25-36-9-6-5-7-10-36)49(61(51)33-73-57(71)60(56(61)76-59)22-16-38(30-60)32-66)17-20-58(3)53(74-55(70)54-63(58,62)75-54)42-19-24-72-48(42)29-45-43-27-40-18-23-65-34-64-31-46(65)44(40)28-39(43)13-14-47(45)67/h5-7,9-10,18-19,23-24,35,37-41,43-47,49,51-54,56,64,66-67,69H,8,11-17,20-22,25-34H2,1-4H3/t37-,38-,39-,40-,41+,43+,44-,45+,46+,47-,49-,51-,52-,53+,54-,56+,58+,59+,60+,61-,62+,63-/m1/s1
• InChIKey: MZHCJKZVLACLHL-HZQNQHGBSA-N
• XLogP: 8.27
• TPSA: 180.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.37
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The IUPAC name of (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione (CID 162988491) is (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione.

What is the SMILES notation for (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The canonical SMILES for (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is CC(C)CC[C@]1(C)O[C@H]2[C@@]3(CC[C@@H](CO)C3)C(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5C[C@H]5[C@H]6C[C@H]7C=CN8CNC[C@H]8[C@@H]7C[C@H]6CC[C@H]5O)OC(=O)[C@H]5O[C@]54[C@]2([C@H]2CCC[C@H](Cc4ccccc4)C2)[C@H](O)C(=O)[C@@H]31.

What is the InChIKey of (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

The InChIKey is MZHCJKZVLACLHL-HZQNQHGBSA-N. The full InChI is InChI=1S/C63H84N2O11/c1-35(2)15-21-59(4)51-50(68)52(69)62(41-12-8-11-37(26-41)25-36-9-6-5-7-10-36)49(61(51)33-73-57(71)60(56(61)76-59)22-16-38(30-60)32-66)17-20-58(3)53(74-55(70)54-63(58,62)75-54)42-19-24-72-48(42)29-45-43-27-40-18-23-65-34-64-31-46(65)44(40)28-39(43)13-14-47(45)67/h5-7,9-10,18-19,23-24,35,37-41,43-47,49,51-54,56,64,66-67,69H,8,11-17,20-22,25-34H2,1-4H3/t37-,38-,39-,40-,41+,43+,44-,45+,46+,47-,49-,51-,52-,53+,54-,56+,58+,59+,60+,61-,62+,63-/m1/s1.

What are the key properties of (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione?

(1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione has a molecular weight of 1045.37 g/mol, XLogP of 8.27, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3'R,6S,7R,9S,10S,12S,13S,14R,16S,19R,20S)-13-[(1S,3S)-3-benzylcyclohexyl]-12-hydroxy-19-[2-[[(1S,3S,4S,5R,8R,10R,11R)-5-hydroxy-13,15-diazatetracyclo[8.7.0.03,8.011,15]heptadec-16-en-4-yl]methyl]furan-3-yl]-3'-(hydroxymethyl)-9,20-dimethyl-9-(3-methylbutyl)spiro[4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-6,1'-cyclopentane]-5,11,17-trione is sourced from PubChem (CID 162988491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).