(7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione

C48H58N4O12 — CID 135582740

About (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione

(7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione (PubChem CID 135582740) has the molecular formula C48H58N4O12 and a molecular weight of 883.01 g/mol. Its IUPAC name is (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione.

Molecular Properties

• Compound Name: (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione
• PubChem CID: 135582740
• Molecular Formula: C48H58N4O12
• Molecular Weight: 883.01 g/mol
• Exact Mass: 882.41
• IUPAC Name: (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7C[C@H]8CCCN[C@H]8C7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H]1C
• InChI: InChI=1S/C48H58N4O12/c1-21-11-9-12-22(2)47(60)51-38-43(58)34-33(37-45(38)63-32-18-28(17-30(53)36(32)50-37)52-19-27-13-10-15-49-29(27)20-52)35-44(26(6)42(34)57)64-48(7,46(35)59)62-16-14-31(61-8)23(3)40(55)25(5)41(56)24(4)39(21)54/h9,11-12,14,16-18,21,23-25,27,29,31,39-41,49,54-57,59H,10,13,15,19-20H2,1-8H3,(H,51,60)/b11-9+,16-14+,22-12-/t21-,23-,24+,25+,27+,29-,31-,39-,40+,41+,48-/m0/s1
• InChIKey: OVOMWSBQBQGADT-LNAGLHPXSA-N
• XLogP: 4.18
• TPSA: 233.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.01
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione?

The IUPAC name of (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione (CID 135582740) is (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione.

What is the SMILES notation for (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione?

The canonical SMILES for (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7C[C@H]8CCCN[C@H]8C7)cc(=O)c6nc5c4c3=C2O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H]1C.

What is the InChIKey of (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione?

The InChIKey is OVOMWSBQBQGADT-LNAGLHPXSA-N. The full InChI is InChI=1S/C48H58N4O12/c1-21-11-9-12-22(2)47(60)51-38-43(58)34-33(37-45(38)63-32-18-28(17-30(53)36(32)50-37)52-19-27-13-10-15-49-29(27)20-52)35-44(26(6)42(34)57)64-48(7,46(35)59)62-16-14-31(61-8)23(3)40(55)25(5)41(56)24(4)39(21)54/h9,11-12,14,16-18,21,23-25,27,29,31,39-41,49,54-57,59H,10,13,15,19-20H2,1-8H3,(H,51,60)/b11-9+,16-14+,22-12-/t21-,23-,24+,25+,27+,29-,31-,39-,40+,41+,48-/m0/s1.

What are the key properties of (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione?

(7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione has a molecular weight of 883.01 g/mol, XLogP of 4.18, 2 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(4aR,7aR)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaene-23,32,37-trione is sourced from PubChem (CID 135582740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).