[(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate

C49H56Cl2N2O13 — CID 43915144

About [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate

[(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate (PubChem CID 43915144) has the molecular formula C49H56Cl2N2O13 and a molecular weight of 951.89 g/mol. Its IUPAC name is [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate.

Molecular Properties

• Compound Name: [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate
• PubChem CID: 43915144
• Molecular Formula: C49H56Cl2N2O13
• Molecular Weight: 951.89 g/mol
• Exact Mass: 950.32
• IUPAC Name: [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate
• SMILES: CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4Cl)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)/C(C)=C\C=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/C49H56Cl2N2O13/c1-23-14-13-15-24(2)47(60)52-37-38(53-19-11-10-12-20-53)42(58)34-35(41(37)57)44(65-48(61)31-17-16-30(50)22-32(31)51)28(6)45-36(34)46(59)49(8,66-45)63-21-18-33(62-9)25(3)43(64-29(7)54)27(5)40(56)26(4)39(23)55/h13-18,21-23,25-27,33,39-40,43,55-56H,10-12,19-20H2,1-9H3,(H,52,60)/b14-13-,21-18-,24-15-/t23-,25+,26+,27-,33-,39-,40-,43+,49-/m0/s1
• InChIKey: VHSSPASCGUIYIN-RXHXEQHWSA-N
• XLogP: 7.26
• TPSA: 204.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.89
LogP ≤ 5	7.26
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,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate?

The IUPAC name of [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate (CID 43915144) is [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate.

What is the SMILES notation for [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate?

The canonical SMILES for [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate is CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4Cl)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)/C(C)=C\C=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,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate?

The InChIKey is VHSSPASCGUIYIN-RXHXEQHWSA-N. The full InChI is InChI=1S/C49H56Cl2N2O13/c1-23-14-13-15-24(2)47(60)52-37-38(53-19-11-10-12-20-53)42(58)34-35(41(37)57)44(65-48(61)31-17-16-30(50)22-32(31)51)28(6)45-36(34)46(59)49(8,66-45)63-21-18-33(62-9)25(3)43(64-29(7)54)27(5)40(56)26(4)39(23)55/h13-18,21-23,25-27,33,39-40,43,55-56H,10-12,19-20H2,1-9H3,(H,52,60)/b14-13-,21-18-,24-15-/t23-,25+,26+,27-,33-,39-,40-,43+,49-/m0/s1.

What are the key properties of [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate?

[(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate has a molecular weight of 951.89 g/mol, XLogP of 7.26, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9Z,11S,12R,13S,14S,15S,16R,17S,18S,19Z,21Z)-13-acetyloxy-15,17-dihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-26-piperidin-1-yl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1,3,5(28),9,19,21,25-heptaen-2-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 43915144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).