[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate

C39H48N2O13 — CID 90680326

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate (PubChem CID 90680326) has the molecular formula C39H48N2O13 and a molecular weight of 752.81 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate
• PubChem CID: 90680326
• Molecular Formula: C39H48N2O13
• Molecular Weight: 752.81 g/mol
• Exact Mass: 752.32
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[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/C39H48N2O13/c1-15-13-23(43)21-14-22(21)31(45)17(3)30(44)18(4)35(53-20(6)42)16(2)24(51-10)11-12-52-39(7)37(49)27-25-26(32(46)19(5)36(27)54-39)33(47)28(40-38(15)50)29(34(25)48)41(8)9/h11-13,16-18,21-22,24,30-31,35,44-46H,14H2,1-10H3,(H,40,50)/b12-11+,15-13-/t16-,17+,18-,21-,22+,24+,30-,31-,35-,39+/m1/s1
• InChIKey: VRCFRNZNSBFZPU-RDFDBGBDSA-N
• XLogP: 2.53
• TPSA: 215.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.81
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate (CID 90680326) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N(C)C)=C(NC(=O)/C(C)=C\C(=O)[C@@H]2C[C@@H]2[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,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

The InChIKey is VRCFRNZNSBFZPU-RDFDBGBDSA-N. The full InChI is InChI=1S/C39H48N2O13/c1-15-13-23(43)21-14-22(21)31(45)17(3)30(44)18(4)35(53-20(6)42)16(2)24(51-10)11-12-52-39(7)37(49)27-25-26(32(46)19(5)36(27)54-39)33(47)28(40-38(15)50)29(34(25)48)41(8)9/h11-13,16-18,21-22,24,30-31,35,44-46H,14H2,1-10H3,(H,40,50)/b12-11+,15-13-/t16-,17+,18-,21-,22+,24+,30-,31-,35-,39+/m1/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate has a molecular weight of 752.81 g/mol, XLogP of 2.53, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-27-(dimethylamino)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,28,30-pentaoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate is sourced from PubChem (CID 90680326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).