[(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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

C38H49NO11 — CID 139294713

About [(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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 139294713) has the molecular formula C38H49NO11 and a molecular weight of 695.81 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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: 139294713
• Molecular Formula: C38H49NO11
• Molecular Weight: 695.81 g/mol
• Exact Mass: 695.33
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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: CC[C@H]1[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)C[C@@H](C)/C=C/C=C(/C)C(=O)Nc2cc(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@@H]1OC)C4=O
• InChI: InChI=1S/C38H49NO11/c1-10-24-27(47-9)14-15-48-38(8)36(45)30-28-26(41)17-25(33(44)29(28)32(43)22(6)35(30)50-38)39-37(46)19(3)13-11-12-18(2)16-20(4)31(42)21(5)34(24)49-23(7)40/h11-15,17-18,20-21,24,27,31,34,41-44H,10,16H2,1-9H3,(H,39,46)/b12-11+,15-14+,19-13-/t18-,20+,21+,24+,27-,31+,34-,38-/m0/s1
• InChIKey: SEVMSJPVSDNWOC-GKLKCFJCSA-N
• XLogP: 6.17
• TPSA: 181.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.81
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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 139294713) is [(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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 CC[C@H]1[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)C[C@@H](C)/C=C/C=C(/C)C(=O)Nc2cc(O)c3c4c(c(C)c(O)c3c2O)O[C@](C)(O/C=C/[C@@H]1OC)C4=O.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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 SEVMSJPVSDNWOC-GKLKCFJCSA-N. The full InChI is InChI=1S/C38H49NO11/c1-10-24-27(47-9)14-15-48-38(8)36(45)30-28-26(41)17-25(33(44)29(28)32(43)22(6)35(30)50-38)39-37(46)19(3)13-11-12-18(2)16-20(4)31(42)21(5)34(24)49-23(7)40/h11-15,17-18,20-21,24,27,31,34,41-44H,10,16H2,1-9H3,(H,39,46)/b12-11+,15-14+,19-13-/t18-,20+,21+,24+,27-,31+,34-,38-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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 695.81 g/mol, XLogP of 6.17, 3 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,18R,19E,21Z)-12-ethyl-2,15,27,29-tetrahydroxy-11-methoxy-3,7,14,16,18,22-hexamethyl-6,23-dioxo-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 139294713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).