(7S,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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

C48H60N4O12 — CID 137140889

About (7S,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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 137140889) has the molecular formula C48H60N4O12 and a molecular weight of 885.02 g/mol. Its IUPAC name is (7S,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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: 137140889
• Molecular Formula: C48H60N4O12
• Molecular Weight: 885.02 g/mol
• Exact Mass: 884.42
• IUPAC Name: (7S,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(N(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)C(C)=CC=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/C48H60N4O12/c1-22-12-11-13-23(2)47(60)50-38-43(58)34-33(37-45(38)63-32-21-29(20-30(53)36(32)49-37)52-17-14-28(15-18-52)51(8)9)35-44(27(6)42(34)57)64-48(7,46(35)59)62-19-16-31(61-10)24(3)40(55)26(5)41(56)25(4)39(22)54/h11-13,16,19-22,24-26,28,31,39-41,54-57,59H,14-15,17-18H2,1-10H3,(H,50,60)/t22-,24+,25+,26-,31-,39-,40+,41+,48-/m0/s1
• InChIKey: MLRCPTYGKNLUOK-XRDZSGIOSA-N
• XLogP: 4.52
• 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	885.02
LogP ≤ 5	4.52
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,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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 137140889) is (7S,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCC(N(C)C)CC7)cc(=O)c6nc5c4c3=C2O)NC(=O)C(C)=CC=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,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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 MLRCPTYGKNLUOK-XRDZSGIOSA-N. The full InChI is InChI=1S/C48H60N4O12/c1-22-12-11-13-23(2)47(60)50-38-43(58)34-33(37-45(38)63-32-21-29(20-30(53)36(32)49-37)52-17-14-28(15-18-52)51(8)9)35-44(27(6)42(34)57)64-48(7,46(35)59)62-19-16-31(61-10)24(3)40(55)26(5)41(56)25(4)39(22)54/h11-13,16,19-22,24-26,28,31,39-41,54-57,59H,14-15,17-18H2,1-10H3,(H,50,60)/t22-,24+,25+,26-,31-,39-,40+,41+,48-/m0/s1.

What are the key properties of (7S,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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 885.02 g/mol, XLogP of 4.52, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,11S,12S,13S,14R,15R,16R,17S,18S)-30-[4-(dimethylamino)piperidin-1-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 137140889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).