13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione

C36H45NO14 — CID 10010067

About 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione

13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione (PubChem CID 10010067) has the molecular formula C36H45NO14 and a molecular weight of 715.75 g/mol. Its IUPAC name is 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione.

Molecular Properties

• Compound Name: 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione
• PubChem CID: 10010067
• Molecular Formula: C36H45NO14
• Molecular Weight: 715.75 g/mol
• Exact Mass: 715.28
• IUPAC Name: 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione
• SMILES: COC1C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@](C)(O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(ccc4c2OC2OC4(C)C(O)C(N(C)C)C2O)C3=O)CC1(C)O
• InChI: InChI=1S/C36H45NO14/c1-13-28(42)35(3,45)31(47-8)33(48-13)50-27-18-14(12-34(2,44)30(27)46-7)11-16-19(23(18)39)24(40)20-15(22(16)38)9-10-17-26(20)49-32-25(41)21(37(5)6)29(43)36(17,4)51-32/h9-11,13,21,25,27-33,39,41-45H,12H2,1-8H3/t13-,21?,25?,27?,28-,29?,30?,31-,32?,33-,34?,35+,36?/m0/s1
• InChIKey: BZFHXAJTVQBODO-BUSFBYGISA-N
• XLogP: 0.04
• TPSA: 214.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.75
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione?

The IUPAC name of 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione (CID 10010067) is 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione.

What is the SMILES notation for 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione?

The canonical SMILES for 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione is COC1C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@](C)(O)[C@H]2OC)c2c(cc3c(c2O)C(=O)c2c(ccc4c2OC2OC4(C)C(O)C(N(C)C)C2O)C3=O)CC1(C)O.

What is the InChIKey of 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione?

The InChIKey is BZFHXAJTVQBODO-BUSFBYGISA-N. The full InChI is InChI=1S/C36H45NO14/c1-13-28(42)35(3,45)31(47-8)33(48-13)50-27-18-14(12-34(2,44)30(27)46-7)11-16-19(23(18)39)24(40)20-15(22(16)38)9-10-17-26(20)49-32-25(41)21(37(5)6)29(43)36(17,4)51-32/h9-11,13,21,25,27-33,39,41-45H,12H2,1-8H3/t13-,21?,25?,27?,28-,29?,30?,31-,32?,33-,34?,35+,36?/m0/s1.

What are the key properties of 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione?

13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione has a molecular weight of 715.75 g/mol, XLogP of 0.04, 5 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(2S,3R,4R,5S,6S)-4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl]oxy-23-(dimethylamino)-11,15,22,24-tetrahydroxy-12-methoxy-1,11-dimethyl-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaene-6,17-dione is sourced from PubChem (CID 10010067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).