25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

C45H48O4 — CID 10818046

About 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene

25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (PubChem CID 10818046) has the molecular formula C45H48O4 and a molecular weight of 652.88 g/mol. Its IUPAC name is 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

Molecular Properties

• Compound Name: 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
• PubChem CID: 10818046
• Molecular Formula: C45H48O4
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.36
• IUPAC Name: 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
• SMILES: C=CCOc1c2cccc1Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCCC)Cc1cccc(c1OCCCC)C2
• InChI: InChI=1S/C45H48O4/c1-4-7-27-48-44-38-21-13-22-39(44)29-35-18-12-20-37(43(35)47-26-6-3)31-41-24-14-23-40(45(41)49-32-33-15-9-8-10-16-33)30-36-19-11-17-34(28-38)42(36)46-25-5-2/h5,8-24H,2,4,6-7,25-32H2,1,3H3
• InChIKey: GTVXWJRWMRSNEY-UHFFFAOYSA-N
• XLogP: 10.47
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?

The IUPAC name of 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene (CID 10818046) is 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene.

What is the SMILES notation for 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?

The canonical SMILES for 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is C=CCOc1c2cccc1Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCCC)Cc1cccc(c1OCCCC)C2.

What is the InChIKey of 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?

The InChIKey is GTVXWJRWMRSNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48O4/c1-4-7-27-48-44-38-21-13-22-39(44)29-35-18-12-20-37(43(35)47-26-6-3)31-41-24-14-23-40(45(41)49-32-33-15-9-8-10-16-33)30-36-19-11-17-34(28-38)42(36)46-25-5-2/h5,8-24H,2,4,6-7,25-32H2,1,3H3.

What are the key properties of 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene?

25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene has a molecular weight of 652.88 g/mol, XLogP of 10.47, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-butoxy-27-phenylmethoxy-26-prop-2-enoxy-28-propoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene is sourced from PubChem (CID 10818046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).