(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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

C49H60N4O12 — CID 135440254

About (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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 135440254) has the molecular formula C49H60N4O12 and a molecular weight of 897.03 g/mol. Its IUPAC name is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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: 135440254
• Molecular Formula: C49H60N4O12
• Molecular Weight: 897.03 g/mol
• Exact Mass: 896.42
• IUPAC Name: (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CC8)CC7)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/C49H60N4O12/c1-23-10-9-11-24(2)48(61)51-39-44(59)35-34(38-46(39)64-33-21-30(20-31(54)37(33)50-38)53-17-15-52(16-18-53)22-29-12-13-29)36-45(28(6)43(35)58)65-49(7,47(36)60)63-19-14-32(62-8)25(3)41(56)27(5)42(57)26(4)40(23)55/h9-11,14,19-21,23,25-27,29,32,40-42,55-58,60H,12-13,15-18,22H2,1-8H3,(H,51,61)/b10-9+,19-14+,24-11-/t23-,25+,26+,27-,32-,40-,41+,42+,49-/m0/s1
• InChIKey: NVILICCBMCYDTJ-FLBFPOANSA-N
• XLogP: 4.52
• TPSA: 224.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.03
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,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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 135440254) is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC8CC8)CC7)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,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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 NVILICCBMCYDTJ-FLBFPOANSA-N. The full InChI is InChI=1S/C49H60N4O12/c1-23-10-9-11-24(2)48(61)51-39-44(59)35-34(38-46(39)64-33-21-30(20-31(54)37(33)50-38)53-17-15-52(16-18-53)22-29-12-13-29)36-45(28(6)43(35)58)65-49(7,47(36)60)63-19-14-32(62-8)25(3)41(56)27(5)42(57)26(4)40(23)55/h9-11,14,19-21,23,25-27,29,32,40-42,55-58,60H,12-13,15-18,22H2,1-8H3,(H,51,61)/b10-9+,19-14+,24-11-/t23-,25+,26+,27-,32-,40-,41+,42+,49-/m0/s1.

What are the key properties of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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 897.03 g/mol, XLogP of 4.52, 4 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(cyclopropylmethyl)piperazin-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 135440254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).