(2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate

C25H35NO11 — CID 6442951

About (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate

(2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate (PubChem CID 6442951) has the molecular formula C25H35NO11 and a molecular weight of 525.55 g/mol. Its IUPAC name is (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate.

Molecular Properties

• Compound Name: (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate
• PubChem CID: 6442951
• Molecular Formula: C25H35NO11
• Molecular Weight: 525.55 g/mol
• Exact Mass: 525.22
• IUPAC Name: (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate
• SMILES: CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)/C(=C/C=O)NC=O)C(O)(C(C)C)C41C
• InChI: InChI=1S/C25H35NO11/c1-12(2)22(33)17(36-16(30)14(7-9-27)26-11-28)23(34)18(4)10-21(32)19(22,5)25(23,35)24(37-21)15(29)13(3)6-8-20(18,24)31/h7,9,11-13,15,17,29,31-35H,6,8,10H2,1-5H3,(H,26,28)/b14-7-
• InChIKey: GQXHXVMGLYGYEW-AUWJEWJLSA-N
• XLogP: -2.00
• TPSA: 203.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	525.55
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate?

The IUPAC name of (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate (CID 6442951) is (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate.

What is the SMILES notation for (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate?

The canonical SMILES for (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate is CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)/C(=C/C=O)NC=O)C(O)(C(C)C)C41C.

What is the InChIKey of (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate?

The InChIKey is GQXHXVMGLYGYEW-AUWJEWJLSA-N. The full InChI is InChI=1S/C25H35NO11/c1-12(2)22(33)17(36-16(30)14(7-9-27)26-11-28)23(34)18(4)10-21(32)19(22,5)25(23,35)24(37-21)15(29)13(3)6-8-20(18,24)31/h7,9,11-13,15,17,29,31-35H,6,8,10H2,1-5H3,(H,26,28)/b14-7-.

What are the key properties of (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate?

(2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate has a molecular weight of 525.55 g/mol, XLogP of -2.00, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl) (Z)-2-formamido-4-oxobut-2-enoate is sourced from PubChem (CID 6442951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).