[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate

C42H57NO14 — CID 46917120

About [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate (PubChem CID 46917120) has the molecular formula C42H57NO14 and a molecular weight of 799.91 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 46917120
• Molecular Formula: C42H57NO14
• Molecular Weight: 799.91 g/mol
• Exact Mass: 799.38
• IUPAC Name: [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)N[C@H]1[C@H](OCC(=O)[C@@]23O[C@H](C4CCCCC4)O[C@@H]2CC2C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]23C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H57NO14/c1-21(44)43-35-37(54-24(4)47)36(53-23(3)46)31(19-51-22(2)45)55-39(35)52-20-32(50)42-33(56-38(57-42)25-10-8-7-9-11-25)17-29-28-13-12-26-16-27(48)14-15-40(26,5)34(28)30(49)18-41(29,42)6/h14-16,25,28-31,33-39,49H,7-13,17-20H2,1-6H3,(H,43,44)/t28?,29?,30?,31-,33-,34?,35-,36-,37-,38-,39-,40+,41+,42-/m1/s1
• InChIKey: HSWIHYKIWRZXHP-IEZMVSHMSA-N
• XLogP: 3.18
• TPSA: 199.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.91
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate (CID 46917120) is [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@H](OCC(=O)[C@@]23O[C@H](C4CCCCC4)O[C@@H]2CC2C4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]23C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate?

The InChIKey is HSWIHYKIWRZXHP-IEZMVSHMSA-N. The full InChI is InChI=1S/C42H57NO14/c1-21(44)43-35-37(54-24(4)47)36(53-23(3)46)31(19-51-22(2)45)55-39(35)52-20-32(50)42-33(56-38(57-42)25-10-8-7-9-11-25)17-29-28-13-12-26-16-27(48)14-15-40(26,5)34(28)30(49)18-41(29,42)6/h14-16,25,28-31,33-39,49H,7-13,17-20H2,1-6H3,(H,43,44)/t28?,29?,30?,31-,33-,34?,35-,36-,37-,38-,39-,40+,41+,42-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate has a molecular weight of 799.91 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(4R,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-oxoethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 46917120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).