[(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate

C40H57NO15 — CID 22836755

About [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate

[(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate (PubChem CID 22836755) has the molecular formula C40H57NO15 and a molecular weight of 791.89 g/mol. Its IUPAC name is [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate.

Molecular Properties

• Compound Name: [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate
• PubChem CID: 22836755
• Molecular Formula: C40H57NO15
• Molecular Weight: 791.89 g/mol
• Exact Mass: 791.37
• IUPAC Name: [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate
• SMILES: CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C2OC(=O)CCCCC/C=C/C(NC(=O)OC(C)(C)C)C(O)C(=O)OC3CC2(O)C(C)(C)C1=C3C
• InChI: InChI=1S/C40H57NO15/c1-20-24-18-40(50)33(54-27(45)16-14-12-10-11-13-15-23(29(46)34(48)53-24)41-35(49)56-36(4,5)6)31-38(9,25(44)17-26-39(31,19-51-26)55-22(3)43)32(47)30(52-21(2)42)28(20)37(40,7)8/h13,15,23-26,29-31,33,44,46,50H,10-12,14,16-19H2,1-9H3,(H,41,49)/b15-13+
• InChIKey: HSULBOQQNKFDLT-FYWRMAATSA-N
• XLogP: 2.66
• TPSA: 230.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.89
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate?

The IUPAC name of [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate (CID 22836755) is [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate.

What is the SMILES notation for [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate?

The canonical SMILES for [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate is CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C2OC(=O)CCCCC/C=C/C(NC(=O)OC(C)(C)C)C(O)C(=O)OC3CC2(O)C(C)(C)C1=C3C.

What is the InChIKey of [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate?

The InChIKey is HSULBOQQNKFDLT-FYWRMAATSA-N. The full InChI is InChI=1S/C40H57NO15/c1-20-24-18-40(50)33(54-27(45)16-14-12-10-11-13-15-23(29(46)34(48)53-24)41-35(49)56-36(4,5)6)31-38(9,25(44)17-26-39(31,19-51-26)55-22(3)43)32(47)30(52-21(2)42)28(20)37(40,7)8/h13,15,23-26,29-31,33,44,46,50H,10-12,14,16-19H2,1-9H3,(H,41,49)/b15-13+.

What are the key properties of [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate?

[(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate has a molecular weight of 791.89 g/mol, XLogP of 2.66, 3 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(20Z)-10-acetyloxy-5,23,28-trihydroxy-4,29,29,30-tetramethyl-22-[(2-methylpropan-2-yl)oxycarbonylamino]-3,14,24-trioxo-8,13,25-trioxapentacyclo[24.3.1.04,11.07,10.012,28]triaconta-1(30),20-dien-2-yl] acetate is sourced from PubChem (CID 22836755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).