[(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate

C44H58N2O13 — CID 71965832

About [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate

[(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate (PubChem CID 71965832) has the molecular formula C44H58N2O13 and a molecular weight of 822.95 g/mol. Its IUPAC name is [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate
• PubChem CID: 71965832
• Molecular Formula: C44H58N2O13
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.39
• IUPAC Name: [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate
• SMILES: CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O
• InChI: InChI=1S/C44H58N2O13/c1-20-16-15-17-21(2)41(53)45-31-32(46(12)13)36(51)28-29(35(31)50)38(58-42(54)43(8,9)10)25(6)39-30(28)40(52)44(11,59-39)56-19-18-27(55-14)22(3)37(57-26(7)47)24(5)34(49)23(4)33(20)48/h15-20,22-24,27,33-34,37,48-49H,1-14H3,(H,45,53)/t20-,22+,23+,24-,27-,33-,34-,37+,44-/m0/s1
• InChIKey: DKRBBFNVGJKSJY-LPUBYROCSA-N
• XLogP: 4.77
• TPSA: 204.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate (CID 71965832) is [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate is CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O.

What is the InChIKey of [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate?

The InChIKey is DKRBBFNVGJKSJY-LPUBYROCSA-N. The full InChI is InChI=1S/C44H58N2O13/c1-20-16-15-17-21(2)41(53)45-31-32(46(12)13)36(51)28-29(35(31)50)38(58-42(54)43(8,9)10)25(6)39-30(28)40(52)44(11,59-39)56-19-18-27(55-14)22(3)37(57-26(7)47)24(5)34(49)23(4)33(20)48/h15-20,22-24,27,33-34,37,48-49H,1-14H3,(H,45,53)/t20-,22+,23+,24-,27-,33-,34-,37+,44-/m0/s1.

What are the key properties of [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate?

[(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate has a molecular weight of 822.95 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12R,13S,14S,15S,16R,17S,18S)-13-acetyloxy-26-(dimethylamino)-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71965832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).