[(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C39H45NO14 — CID 54371017

About [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 54371017) has the molecular formula C39H45NO14 and a molecular weight of 751.78 g/mol. Its IUPAC name is [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

• Compound Name: [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• PubChem CID: 54371017
• Molecular Formula: C39H45NO14
• Molecular Weight: 751.78 g/mol
• Exact Mass: 751.28
• IUPAC Name: [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• SMILES: CC(=O)OC12COC1CC(OC(=O)Oc1ccc([N+](=O)[O-])cc1)[C@@]1(C)C3OC(C)(C)OC3C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
• InChI: InChI=1S/C39H45NO14/c1-20-25(42)18-39(45)32(51-33(43)22-11-9-8-10-12-22)30-37(7,31-29(28(20)35(39,3)4)53-36(5,6)54-31)26(17-27-38(30,19-48-27)52-21(2)41)50-34(44)49-24-15-13-23(14-16-24)40(46)47/h8-16,25-27,29-32,42,45H,17-19H2,1-7H3/t25?,26?,27?,29?,30?,31?,32?,37-,38?,39?/m1/s1
• InChIKey: UTEYTZZRZLSKSH-WOQUETPISA-N
• XLogP: 4.80
• TPSA: 199.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.78
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The IUPAC name of [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 54371017) is [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

What is the SMILES notation for [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The canonical SMILES for [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is CC(=O)OC12COC1CC(OC(=O)Oc1ccc([N+](=O)[O-])cc1)[C@@]1(C)C3OC(C)(C)OC3C3=C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C.

What is the InChIKey of [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The InChIKey is UTEYTZZRZLSKSH-WOQUETPISA-N. The full InChI is InChI=1S/C39H45NO14/c1-20-25(42)18-39(45)32(51-33(43)22-11-9-8-10-12-22)30-37(7,31-29(28(20)35(39,3)4)53-36(5,6)54-31)26(17-27-38(30,19-48-27)52-21(2)41)50-34(44)49-24-15-13-23(14-16-24)40(46)47/h8-16,25-27,29-32,42,45H,17-19H2,1-7H3/t25?,26?,27?,29?,30?,31?,32?,37-,38?,39?/m1/s1.

What are the key properties of [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

[(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 751.78 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-13-acetyloxy-16,18-dihydroxy-4,4,7,19,20,20-hexamethyl-8-(4-nitrophenoxy)carbonyloxy-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 54371017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).