[(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

C38H48NO16P — CID 177488031

About [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

[(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (PubChem CID 177488031) has the molecular formula C38H48NO16P and a molecular weight of 805.77 g/mol. Its IUPAC name is [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• PubChem CID: 177488031
• Molecular Formula: C38H48NO16P
• Molecular Weight: 805.77 g/mol
• Exact Mass: 805.27
• IUPAC Name: [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
• SMILES: CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OP(=O)(O)O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C38H48NO16P/c1-16-11-10-12-17(2)37(47)39-28-23(15-40)31(44)25-26(32(28)45)30(43)21(6)35-27(25)36(46)38(8,54-35)52-14-13-24(51-9)18(3)34(53-22(7)41)20(5)29(42)19(4)33(16)55-56(48,49)50/h10-16,18-20,24,29,33-34,42-45H,1-9H3,(H,39,47)(H2,48,49,50)/b11-10-,14-13?,17-12-/t16-,18+,19-,20+,24-,29+,33-,34+,38-/m0/s1
• InChIKey: JVYOFFWCYGUUST-KAJAWXCXSA-N
• XLogP: 4.68
• TPSA: 264.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.77
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_naphthol_A(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The IUPAC name of [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate (CID 177488031) is [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate.

What is the SMILES notation for [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The canonical SMILES for [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](OP(=O)(O)O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

The InChIKey is JVYOFFWCYGUUST-KAJAWXCXSA-N. The full InChI is InChI=1S/C38H48NO16P/c1-16-11-10-12-17(2)37(47)39-28-23(15-40)31(44)25-26(32(28)45)30(43)21(6)35-27(25)36(46)38(8,54-35)52-14-13-24(51-9)18(3)34(53-22(7)41)20(5)29(42)19(4)33(16)55-56(48,49)50/h10-16,18-20,24,29,33-34,42-45H,1-9H3,(H,39,47)(H2,48,49,50)/b11-10-,14-13?,17-12-/t16-,18+,19-,20+,24-,29+,33-,34+,38-/m0/s1.

What are the key properties of [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate?

[(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate has a molecular weight of 805.77 g/mol, XLogP of 4.68, 5 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,11S,12R,13S,14R,15S,16S,17S,18S,19Z,21Z)-26-formyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-17-phosphonooxy-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate is sourced from PubChem (CID 177488031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).