[(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

C55H83NO17 — CID 173477486

About [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

[(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (PubChem CID 173477486) has the molecular formula C55H83NO17 and a molecular weight of 1030.26 g/mol. Its IUPAC name is [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• PubChem CID: 173477486
• Molecular Formula: C55H83NO17
• Molecular Weight: 1030.26 g/mol
• Exact Mass: 1029.57
• IUPAC Name: [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate
• SMILES: CO[C@H]1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C(O)[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C1
• InChI: InChI=1S/C55H83NO17/c1-30-14-11-10-12-15-31(2)47(61)35(6)49(63)40(27-57)48(62)33(4)22-32(3)41(60)26-44-39(23-36-18-20-42(45(24-36)70-9)72-53(67)54(7,28-58)29-59)38-16-13-21-56(46(38)52(66)71-44)51(65)50(64)55(68)34(5)17-19-37(73-55)25-43(30)69-8/h10-12,14-15,22,31-32,34-40,42-48,57-59,61-62,68H,13,16-21,23-29H2,1-9H3/b11-10-,15-12-,30-14?,33-22-/t31-,32-,34-,35-,36+,37?,38?,39+,40-,42-,43+,44+,45-,46+,47?,48-,55-/m1/s1
• InChIKey: NDVNBOGPFWASCI-YQWNQMRHSA-N
• XLogP: 3.51
• TPSA: 273.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.26
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The IUPAC name of [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate (CID 173477486) is [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate.

What is the SMILES notation for [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The canonical SMILES for [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is CO[C@H]1CC2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC3[C@H]2C(=O)O[C@@H](CC(=O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](CO)C(=O)[C@H](C)C(O)[C@H](C)/C=C\C=C/C=C1C)[C@H]3C[C@@H]1CC[C@@H](OC(=O)C(C)(CO)CO)[C@H](OC)C1.

What is the InChIKey of [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

The InChIKey is NDVNBOGPFWASCI-YQWNQMRHSA-N. The full InChI is InChI=1S/C55H83NO17/c1-30-14-11-10-12-15-31(2)47(61)35(6)49(63)40(27-57)48(62)33(4)22-32(3)41(60)26-44-39(23-36-18-20-42(45(24-36)70-9)72-53(67)54(7,28-58)29-59)38-16-13-21-56(46(38)52(66)71-44)51(65)50(64)55(68)34(5)17-19-37(73-55)25-43(30)69-8/h10-12,14-15,22,31-32,34-40,42-48,57-59,61-62,68H,13,16-21,23-29H2,1-9H3/b11-10-,15-12-,30-14?,33-22-/t31-,32-,34-,35-,36+,37?,38?,39+,40-,42-,43+,44+,45-,46+,47?,48-,55-/m1/s1.

What are the key properties of [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate?

[(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate has a molecular weight of 1030.26 g/mol, XLogP of 3.51, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4S)-2-methoxy-4-[[(1R,9S,12S,15R,16E,18S,19R,21R,23R,24E,26E,30S,35R,37S)-1,18,22-trihydroxy-19-(hydroxymethyl)-30-methoxy-15,17,21,23,29,35-hexamethyl-2,3,10,14,20-pentaoxo-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraen-37-yl]methyl]cyclohexyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate is sourced from PubChem (CID 173477486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).