[2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate

C35H51NO7 — CID 91432169

About [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate

[2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate (PubChem CID 91432169) has the molecular formula C35H51NO7 and a molecular weight of 597.79 g/mol. Its IUPAC name is [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate.

Molecular Properties

• Compound Name: [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate
• PubChem CID: 91432169
• Molecular Formula: C35H51NO7
• Molecular Weight: 597.79 g/mol
• Exact Mass: 597.37
• IUPAC Name: [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate
• SMILES: CC(C)[C@@H](C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C)N(C)C
• InChI: InChI=1S/C35H51NO7/c1-20(2)30(36(5)6)31(40)41-19-27(39)35-28(42-32(43-35)21-10-8-7-9-11-21)17-25-24-13-12-22-16-23(37)14-15-33(22,3)29(24)26(38)18-34(25,35)4/h14-16,20-21,24-26,28-30,32,38H,7-13,17-19H2,1-6H3/t24?,25?,26?,28-,29?,30-,32+,33-,34-,35+/m0/s1
• InChIKey: UTAJPOXMUBSBSD-KNWPTTALSA-N
• XLogP: 4.63
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.79
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate?

The IUPAC name of [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate (CID 91432169) is [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate.

What is the SMILES notation for [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate?

The canonical SMILES for [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C)N(C)C.

What is the InChIKey of [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate?

The InChIKey is UTAJPOXMUBSBSD-KNWPTTALSA-N. The full InChI is InChI=1S/C35H51NO7/c1-20(2)30(36(5)6)31(40)41-19-27(39)35-28(42-32(43-35)21-10-8-7-9-11-21)17-25-24-13-12-22-16-23(37)14-15-33(22,3)29(24)26(38)18-34(25,35)4/h14-16,20-21,24-26,28-30,32,38H,7-13,17-19H2,1-6H3/t24?,25?,26?,28-,29?,30-,32+,33-,34-,35+/m0/s1.

What are the key properties of [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate?

[2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate has a molecular weight of 597.79 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4S,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (2S)-2-(dimethylamino)-3-methylbutanoate is sourced from PubChem (CID 91432169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).