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

C42H52O9 — CID 162856781

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

(2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (PubChem CID 162856781) has the molecular formula C42H52O9 and a molecular weight of 700.87 g/mol. Its IUPAC name is (2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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: (2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• PubChem CID: 162856781
• Molecular Formula: C42H52O9
• Molecular Weight: 700.87 g/mol
• Exact Mass: 700.36
• IUPAC Name: (2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione
• SMILES: CC(C)CC[C@@]1(C)O[C@H]2CC(=O)OC[C@@]23C2CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]54[C@@]2(C2CCC[C@H](Cc4ccccc4)C2)[C@H](O)C(=O)[C@H]31
• InChI: InChI=1S/C42H52O9/c1-24(2)13-17-39(4)33-32(44)34(45)41(28-12-8-11-26(20-28)19-25-9-6-5-7-10-25)29(40(33)23-48-31(43)21-30(40)50-39)14-16-38(3)35(27-15-18-47-22-27)49-37(46)36-42(38,41)51-36/h5-7,9-10,15,18,22,24,26,28-30,33-36,45H,8,11-14,16-17,19-21,23H2,1-4H3/t26-,28?,29?,30+,33+,34-,35+,36-,38-,39-,40-,41-,42+/m1/s1
• InChIKey: BRNANOTVDUOMRC-INBYQAFQSA-N
• XLogP: 6.55
• TPSA: 124.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.87
LogP ≤ 5	6.55
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 (2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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 (2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione (CID 162856781) is (2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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 (2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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 (2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,11,17-trione is CC(C)CC[C@@]1(C)O[C@H]2CC(=O)OC[C@@]23C2CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]54[C@@]2(C2CCC[C@H](Cc4ccccc4)C2)[C@H](O)C(=O)[C@H]31.

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

The InChIKey is BRNANOTVDUOMRC-INBYQAFQSA-N. The full InChI is InChI=1S/C42H52O9/c1-24(2)13-17-39(4)33-32(44)34(45)41(28-12-8-11-26(20-28)19-25-9-6-5-7-10-25)29(40(33)23-48-31(43)21-30(40)50-39)14-16-38(3)35(27-15-18-47-22-27)49-37(46)36-42(38,41)51-36/h5-7,9-10,15,18,22,24,26,28-30,33-36,45H,8,11-14,16-17,19-21,23H2,1-4H3/t26-,28?,29?,30+,33+,34-,35+,36-,38-,39-,40-,41-,42+/m1/s1.

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

(2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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 700.87 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7S,9R,10R,12S,13R,14S,16S,19S,20R)-13-[(3S)-3-benzylcyclohexyl]-19-(furan-3-yl)-12-hydroxy-9,20-dimethyl-9-(3-methylbutyl)-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 162856781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).