Zelkovamycin

C₃₆H₄₅N₉O₉S — CID 10395445

About Zelkovamycin

Zelkovamycin (PubChem CID 10395445) has the molecular formula C₃₆H₄₅N₉O₉S and a molecular weight of 779.88 g/mol. Its IUPAC name is (16Z)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: Zelkovamycin
• PubChem CID: 10395445
• Molecular Formula: C₃₆H₄₅N₉O₉S
• Molecular Weight: 779.88 g/mol
• Exact Mass: 779.31
• IUPAC Name: (16Z)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
• SMILES: C/C=C1\NC(=O)C(CC)NC(=O)CNC(=O)C(C)(C(C)=O)NC(=O)C(Cc2c[nH]c3c(OC)cccc23)NC(=O)c2csc(n2)C(C)NC(=O)CN(C)C1=O
• InChI: InChI=1S/C36H45N9O9S/c1-8-22-30(49)41-23(9-2)34(52)45(6)16-28(48)39-18(3)33-43-25(17-55-33)31(50)42-24(13-20-14-37-29-21(20)11-10-12-26(29)54-7)32(51)44-36(5,19(4)46)35(53)38-15-27(47)40-22/h9-12,14,17-18,22,24,37H,8,13,15-16H2,1-7H3,(H,38,53)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,44,51)/b23-9-
• InChIKey: VYMRECQGDKKGCJ-AQHIEDMUSA-N
• XLogP: 0.12
• TPSA: 249.89 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.88
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Zelkovamycin?

The IUPAC name of Zelkovamycin (CID 10395445) is (16Z)-7-acetyl-13-ethyl-16-ethylidene-4-[(7-methoxy-1H-indol-3-yl)methyl]-7,18,22-trimethyl-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for Zelkovamycin?

The canonical SMILES for Zelkovamycin is C/C=C1\NC(=O)C(CC)NC(=O)CNC(=O)C(C)(C(C)=O)NC(=O)C(Cc2c[nH]c3c(OC)cccc23)NC(=O)c2csc(n2)C(C)NC(=O)CN(C)C1=O.

What is the InChIKey of Zelkovamycin?

The InChIKey is VYMRECQGDKKGCJ-AQHIEDMUSA-N. The full InChI is InChI=1S/C36H45N9O9S/c1-8-22-30(49)41-23(9-2)34(52)45(6)16-28(48)39-18(3)33-43-25(17-55-33)31(50)42-24(13-20-14-37-29-21(20)11-10-12-26(29)54-7)32(51)44-36(5,19(4)46)35(53)38-15-27(47)40-22/h9-12,14,17-18,22,24,37H,8,13,15-16H2,1-7H3,(H,38,53)(H,39,48)(H,40,47)(H,41,49)(H,42,50)(H,44,51)/b23-9-.

What are the key properties of Zelkovamycin?

Zelkovamycin has a molecular weight of 779.88 g/mol, XLogP of 0.12, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Zelkovamycin is sourced from PubChem (CID 10395445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10395445 — identifiers, structure, computed properties (public domain)

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