[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate

C48H59N3O14 — CID 11571527

About [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate (PubChem CID 11571527) has the molecular formula C48H59N3O14 and a molecular weight of 902.01 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate
• PubChem CID: 11571527
• Molecular Formula: C48H59N3O14
• Molecular Weight: 902.01 g/mol
• Exact Mass: 901.40
• IUPAC Name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate
• SMILES: COc1ccc(CNC(=O)O[C@H]2[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC3=C(N4CCOCC4)C(=O)c4c(c(O)c(C)c5c4C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H]2C)O5)C3=O)cc1
• InChI: InChI=1S/C48H59N3O14/c1-24-11-10-12-25(2)46(58)50-36-37(51-18-21-62-22-19-51)42(56)33-34(41(36)55)40(54)29(6)44-35(33)45(57)48(7,65-44)63-20-17-32(61-9)26(3)43(28(5)39(53)27(4)38(24)52)64-47(59)49-23-30-13-15-31(60-8)16-14-30/h10-17,20,24,26-28,32,38-39,43,52-54H,18-19,21-23H2,1-9H3,(H,49,59)(H,50,58)/b11-10+,20-17+,25-12-/t24-,26+,27+,28+,32-,38-,39+,43+,48-/m0/s1
• InChIKey: OUBWRCCFIGIRAL-XCNIELQUSA-N
• XLogP: 4.66
• TPSA: 228.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.01
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	5
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 [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate?

The IUPAC name of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate (CID 11571527) is [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate.

What is the SMILES notation for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate?

The canonical SMILES for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate is COc1ccc(CNC(=O)O[C@H]2[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)NC3=C(N4CCOCC4)C(=O)c4c(c(O)c(C)c5c4C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@H]2C)O5)C3=O)cc1.

What is the InChIKey of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate?

The InChIKey is OUBWRCCFIGIRAL-XCNIELQUSA-N. The full InChI is InChI=1S/C48H59N3O14/c1-24-11-10-12-25(2)46(58)50-36-37(51-18-21-62-22-19-51)42(56)33-34(41(36)55)40(54)29(6)44-35(33)45(57)48(7,65-44)63-20-17-32(61-9)26(3)43(28(5)39(53)27(4)38(24)52)64-47(59)49-23-30-13-15-31(60-8)16-14-30/h10-17,20,24,26-28,32,38-39,43,52-54H,18-19,21-23H2,1-9H3,(H,49,59)(H,50,58)/b11-10+,20-17+,25-12-/t24-,26+,27+,28+,32-,38-,39+,43+,48-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate?

[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate has a molecular weight of 902.01 g/mol, XLogP of 4.66, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(4-methoxyphenyl)methyl]carbamate is sourced from PubChem (CID 11571527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).