[(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate

C36H45NO12 — CID 53344649

IUPAC[(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C\C(=O)NC2=C(C)C(=O)c3c(c(O)c(C)c4c3[C@H](O)[C@](C)(O/C=C/[C@H](O)[C@H]1C)O4)C2=O
InChIInChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/m0/s1
InChIKeyQWIHJIQXNOWSHR-MIWIPQMRSA-N
MW683.75 g/mol
LogP2.83
Rot. Bonds1

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

[(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (PubChem CID 53344649) has the molecular formula C36H45NO12 and a molecular weight of 683.75 g/mol. Its IUPAC name is [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.

Molecular Properties

Compound Name[(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
PubChem CID53344649
Molecular FormulaC36H45NO12
Molecular Weight683.75 g/mol
Exact Mass683.29
IUPAC Name[(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C\C(=O)NC2=C(C)C(=O)c3c(c(O)c(C)c4c3[C@H](O)[C@](C)(O/C=C/[C@H](O)[C@H]1C)O4)C2=O
InChIInChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/m0/s1
InChIKeyQWIHJIQXNOWSHR-MIWIPQMRSA-N
XLogP2.83
TPSA209.15 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.75
LogP ≤ 52.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?
The IUPAC name of [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate (CID 53344649) is [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate.
What is the SMILES notation for [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?
The canonical SMILES for [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is CC(=O)O[C@H]1[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C\C(=O)NC2=C(C)C(=O)c3c(c(O)c(C)c4c3[C@H](O)[C@](C)(O/C=C/[C@H](O)[C@H]1C)O4)C2=O.
What is the InChIKey of [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?
The InChIKey is QWIHJIQXNOWSHR-MIWIPQMRSA-N. The full InChI is InChI=1S/C36H45NO12/c1-15-11-9-10-12-23(40)37-27-17(3)30(43)24-25(32(27)45)31(44)20(6)34-26(24)35(46)36(8,49-34)47-14-13-22(39)16(2)33(48-21(7)38)19(5)29(42)18(4)28(15)41/h9-16,18-19,22,28-29,33,35,39,41-42,44,46H,1-8H3,(H,37,40)/b11-9+,12-10-,14-13+/t15-,16+,18+,19+,22-,28-,29+,33+,35-,36+/m0/s1.
What are the key properties of [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate?
[(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate has a molecular weight of 683.75 g/mol, XLogP of 2.83, 1 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,6,11,15,17-pentahydroxy-3,7,12,14,16,18,26-heptamethyl-23,27,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate is sourced from PubChem (CID 53344649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).