(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione

C46H57N5O10 — CID 153494377

About (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione

(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione (PubChem CID 153494377) has the molecular formula C46H57N5O10 and a molecular weight of 839.99 g/mol. Its IUPAC name is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione.

Molecular Properties

• Compound Name: (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione
• PubChem CID: 153494377
• Molecular Formula: C46H57N5O10
• Molecular Weight: 839.99 g/mol
• Exact Mass: 839.41
• IUPAC Name: (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione
• SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6ccc(/C=N/N7CCCCC7)cn65)c4c3C2=O)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/C46H57N5O10/c1-23-13-12-14-24(2)45(58)49-36-37-35(48-31-16-15-29(22-51(31)37)21-47-50-18-10-9-11-19-50)32-33(42(36)56)41(55)28(6)43-34(32)44(57)46(7,61-43)60-20-17-30(59-8)25(3)39(53)27(5)40(54)26(4)38(23)52/h12-17,20-23,25-27,30,38-40,52-56H,9-11,18-19H2,1-8H3,(H,49,58)/b13-12+,20-17+,24-14-,47-21+/t23-,25+,26+,27-,30-,38-,39+,40+,46-/m0/s1
• InChIKey: GQQFVHXNGYBRQD-POWRVQKOSA-N
• XLogP: 6.10
• TPSA: 207.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	839.99
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione?

The IUPAC name of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione (CID 153494377) is (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione.

What is the SMILES notation for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione?

The canonical SMILES for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6ccc(/C=N/N7CCCCC7)cn65)c4c3C2=O)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)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione?

The InChIKey is GQQFVHXNGYBRQD-POWRVQKOSA-N. The full InChI is InChI=1S/C46H57N5O10/c1-23-13-12-14-24(2)45(58)49-36-37-35(48-31-16-15-29(22-51(31)37)21-47-50-18-10-9-11-19-50)32-33(42(36)56)41(55)28(6)43-34(32)44(57)46(7,61-43)60-20-17-30(59-8)25(3)39(53)27(5)40(54)26(4)38(23)52/h12-17,20-23,25-27,30,38-40,52-56H,9-11,18-19H2,1-8H3,(H,49,58)/b13-12+,20-17+,24-14-,47-21+/t23-,25+,26+,27-,30-,38-,39+,40+,46-/m0/s1.

What are the key properties of (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione?

(7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione has a molecular weight of 839.99 g/mol, XLogP of 6.10, 3 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,12S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17,36-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-29-[(E)-piperidin-1-yliminomethyl]-8,37-dioxa-24,27,33-triazahexacyclo[23.10.1.14,7.05,35.026,34.027,32]heptatriaconta-1(35),2,4,9,19,21,25(36),26(34),28,30,32-undecaene-6,23-dione is sourced from PubChem (CID 153494377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).