6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide

C80H114N2O37 — CID 163166460

About 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide

6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide (PubChem CID 163166460) has the molecular formula C80H114N2O37 and a molecular weight of 1695.77 g/mol. Its IUPAC name is 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide.

Molecular Properties

• Compound Name: 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide
• PubChem CID: 163166460
• Molecular Formula: C80H114N2O37
• Molecular Weight: 1695.77 g/mol
• Exact Mass: 1694.71
• IUPAC Name: 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide
• SMILES: COC(=O)C1c2cc3c(c(O)c2C(OC2CC(OC)C(OC4CC(O)C(OC5CC(OC)C(OC6CC(OC)C(OC(=O)C=CC(=O)O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(OC2CC(O)C(OC3CC(C)([NH+]([O-])O)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)O2)C(N(C)C)C1O
• InChI: InChI=1S/C80H114N2O37/c1-30-63(89)43(98-13)24-55(103-30)116-74-36(7)109-56(29-78(74,8)82(96)97)115-69-32(3)105-51(23-42(69)85)117-75-62(81(11)12)67(93)77-118-73-39(80(75,10)119-77)21-40(83)59-60(73)64(90)38-20-37-57(65(91)58(38)66(59)92)47(28-79(9,95)61(37)76(94)102-17)110-52-25-45(100-15)71(34(5)106-52)113-50-22-41(84)68(31(2)104-50)112-53-27-46(101-16)72(35(6)108-53)114-54-26-44(99-14)70(33(4)107-54)111-49(88)19-18-48(86)87/h18-21,30-36,41-47,50-56,61-63,67-72,74-75,77,82-85,89,91,93,95-96H,22-29H2,1-17H3,(H,86,87)
• InChIKey: SXDHDCWPQIPKQS-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 501.22 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1695.77
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide?

The IUPAC name of 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide (CID 163166460) is 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide.

What is the SMILES notation for 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide?

The canonical SMILES for 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide is COC(=O)C1c2cc3c(c(O)c2C(OC2CC(OC)C(OC4CC(O)C(OC5CC(OC)C(OC6CC(OC)C(OC(=O)C=CC(=O)O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(OC2CC(O)C(OC3CC(C)([NH+]([O-])O)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)O2)C(N(C)C)C1O.

What is the InChIKey of 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide?

The InChIKey is SXDHDCWPQIPKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H114N2O37/c1-30-63(89)43(98-13)24-55(103-30)116-74-36(7)109-56(29-78(74,8)82(96)97)115-69-32(3)105-51(23-42(69)85)117-75-62(81(11)12)67(93)77-118-73-39(80(75,10)119-77)21-40(83)59-60(73)64(90)38-20-37-57(65(91)58(38)66(59)92)47(28-79(9,95)61(37)76(94)102-17)110-52-25-45(100-15)71(34(5)106-52)113-50-22-41(84)68(31(2)104-50)112-53-27-46(101-16)72(35(6)108-53)114-54-26-44(99-14)70(33(4)107-54)111-49(88)19-18-48(86)87/h18-21,30-36,41-47,50-56,61-63,67-72,74-75,77,82-85,89,91,93,95-96H,22-29H2,1-17H3,(H,86,87).

What are the key properties of 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide?

6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide has a molecular weight of 1695.77 g/mol, XLogP of 1.08, 24 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[[10-[5-[5-[5-[5-(3-carboxyprop-2-enoyloxy)-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-24-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-2,4-dimethyloxan-4-amine oxide is sourced from PubChem (CID 163166460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).