(1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

C35H46O9 — CID 162832376

About (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione

(1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162832376) has the molecular formula C35H46O9 and a molecular weight of 610.74 g/mol. Its IUPAC name is (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

Molecular Properties

• Compound Name: (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 162832376
• Molecular Formula: C35H46O9
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.31
• IUPAC Name: (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• SMILES: C[C@H](CC[C@]1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@H](O)C(=O)[C@@H]31)C1CCCCC1
• InChI: InChI=1S/C35H46O9/c1-19(20-8-6-5-7-9-20)10-14-32(3)26-25(37)27(38)33(4)22(34(26)18-41-24(36)16-23(34)43-32)11-13-31(2)28(21-12-15-40-17-21)42-30(39)29-35(31,33)44-29/h12,15,17,19-20,22-23,26-29,38H,5-11,13-14,16,18H2,1-4H3/t19-,22+,23+,26-,27-,28+,29-,31+,32+,33+,34+,35-/m1/s1
• InChIKey: BZCJSFCABQYPGW-JMWSQHBHSA-N
• XLogP: 5.08
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The IUPAC name of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162832376) is (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione.

What is the SMILES notation for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The canonical SMILES for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is C[C@H](CC[C@]1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@H](O)C(=O)[C@@H]31)C1CCCCC1.

What is the InChIKey of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

The InChIKey is BZCJSFCABQYPGW-JMWSQHBHSA-N. The full InChI is InChI=1S/C35H46O9/c1-19(20-8-6-5-7-9-20)10-14-32(3)26-25(37)27(38)33(4)22(34(26)18-41-24(36)16-23(34)43-32)11-13-31(2)28(21-12-15-40-17-21)42-30(39)29-35(31,33)44-29/h12,15,17,19-20,22-23,26-29,38H,5-11,13-14,16,18H2,1-4H3/t19-,22+,23+,26-,27-,28+,29-,31+,32+,33+,34+,35-/m1/s1.

What are the key properties of (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione?

(1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione has a molecular weight of 610.74 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,7S,9S,10S,12S,13S,14R,16S,19S,20S)-9-[(3R)-3-cyclohexylbutyl]-19-(furan-3-yl)-12-hydroxy-9,13,20-trimethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is sourced from PubChem (CID 162832376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).