(7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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 135776996

About (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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 135776996) 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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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: 135776996
• 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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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]8C(N(C)C)[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/c1-20-12-11-13-21(2)47(60)50-37-43(58)33-32(36-45(37)63-31-17-26(16-29(53)35(31)49-36)52-18-27-28(19-52)38(27)51(8)9)34-44(25(6)42(33)57)64-48(7,46(34)59)62-15-14-30(61-10)22(3)40(55)24(5)41(56)23(4)39(20)54/h11-17,20,22-24,27-28,30,38-41,54-57,59H,18-19H2,1-10H3,(H,50,60)/b12-11+,15-14+,21-13-/t20-,22-,23+,24+,27-,28+,30-,38?,39-,40+,41+,48-/m0/s1
• InChIKey: SSNDCGKXVRECMU-RHBHGRTOSA-N
• XLogP: 3.99
• TPSA: 224.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.01
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	6
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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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 135776996) is (7S,9E,11S,12R,13S,14S,15R,16R,17S,18S,19E,21Z)-30-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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]8C(N(C)C)[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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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 SSNDCGKXVRECMU-RHBHGRTOSA-N. The full InChI is InChI=1S/C48H58N4O12/c1-20-12-11-13-21(2)47(60)50-37-43(58)33-32(36-45(37)63-31-17-26(16-29(53)35(31)49-36)52-18-27-28(19-52)38(27)51(8)9)34-44(25(6)42(33)57)64-48(7,46(34)59)62-15-14-30(61-10)22(3)40(55)24(5)41(56)23(4)39(20)54/h11-17,20,22-24,27-28,30,38-41,54-57,59H,18-19H2,1-10H3,(H,50,60)/b12-11+,15-14+,21-13-/t20-,22-,23+,24+,27-,28+,30-,38?,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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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 3.99, 3 rotatable bonds, 6 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-[(1R,5S)-6-(dimethylamino)-3-azabicyclo[3.1.0]hexan-3-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 135776996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).