(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol

C57H85N3O17S — CID 143882802

About (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol

(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol (PubChem CID 143882802) has the molecular formula C57H85N3O17S and a molecular weight of 1116.38 g/mol. Its IUPAC name is (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol.

Molecular Properties

• Compound Name: (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol
• PubChem CID: 143882802
• Molecular Formula: C57H85N3O17S
• Molecular Weight: 1116.38 g/mol
• Exact Mass: 1115.56
• IUPAC Name: (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol
• SMILES: CO.COC1CCCC(C[C@H]2C3CCCN4C(=O)C(=O)C5(O)O[C@H](CC/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)CCC5C)C1.O=C(O)NS(=O)(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C49H73NO11.C7H8N2O5S.CH4O/c1-29-14-10-9-11-15-30(2)24-32(4)43(52)45(59-8)44(53)33(5)25-31(3)40(51)28-41-39(27-35-16-12-17-37(26-35)58-7)38-18-13-23-50(42(38)48(56)60-41)47(55)46(54)49(57)34(6)20-22-36(61-49)21-19-29;10-6-3-1-5(2-4-6)8-15(13,14)9-7(11)12;1-2/h9-11,14-15,25,30-32,34-39,41-42,44-45,53,57H,12-13,16-24,26-28H2,1-8H3;1-4,8-10H,(H,11,12);2H,1H3/b10-9-,15-11-,29-14-,33-25-;;/t30-,31-,32?,34?,35?,36-,37?,38?,39+,41+,42?,44?,45+,49?;;/m1../s1
• InChIKey: NBRONRZRNBSZRR-XGQNGKEDSA-N
• XLogP: 6.73
• TPSA: 301.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1116.38
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol?

The IUPAC name of (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol (CID 143882802) is (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol.

What is the SMILES notation for (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol?

The canonical SMILES for (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol is CO.COC1CCCC(C[C@H]2C3CCCN4C(=O)C(=O)C5(O)O[C@H](CC/C(C)=C\C=C/C=C\[C@@H](C)CC(C)C(=O)[C@H](OC)C(O)/C(C)=C\[C@@H](C)C(=O)C[C@@H]2OC(=O)C34)CCC5C)C1.O=C(O)NS(=O)(=O)Nc1ccc(O)cc1.

What is the InChIKey of (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol?

The InChIKey is NBRONRZRNBSZRR-XGQNGKEDSA-N. The full InChI is InChI=1S/C49H73NO11.C7H8N2O5S.CH4O/c1-29-14-10-9-11-15-30(2)24-32(4)43(52)45(59-8)44(53)33(5)25-31(3)40(51)28-41-39(27-35-16-12-17-37(26-35)58-7)38-18-13-23-50(42(38)48(56)60-41)47(55)46(54)49(57)34(6)20-22-36(61-49)21-19-29;10-6-3-1-5(2-4-6)8-15(13,14)9-7(11)12;1-2/h9-11,14-15,25,30-32,34-39,41-42,44-45,53,57H,12-13,16-24,26-28H2,1-8H3;1-4,8-10H,(H,11,12);2H,1H3/b10-9-,15-11-,29-14-,33-25-;;/t30-,31-,32?,34?,35?,36-,37?,38?,39+,41+,42?,44?,45+,49?;;/m1../s1.

What are the key properties of (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol?

(12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol has a molecular weight of 1116.38 g/mol, XLogP of 6.73, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (12S,15R,16E,19R,23S,24E,26E,28E,32S,37S)-1,18-dihydroxy-19-methoxy-37-[(3-methoxycyclohexyl)methyl]-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatetracyclo[30.3.1.18,12.04,9]heptatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone;(4-hydroxyphenyl)sulfamoylcarbamic acid;methanol is sourced from PubChem (CID 143882802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).