[ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium

C38H41O8+ — CID 134887768

IUPAC[ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium
SMILES[H]/[O+]=C(\OCC)C1(C(=O)OCC)Cc2ccc(c3ccccc23)CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(c3ccccc23)C1
InChIInChI=1S/C38H40O8/c1-5-43-33(39)37(34(40)44-6-2)21-25-17-19-27(31-15-11-9-13-29(25)31)23-38(35(41)45-7-3,36(42)46-8-4)24-28-20-18-26(22-37)30-14-10-12-16-32(28)30/h9-20H,5-8,21-24H2,1-4H3/p+1
InChIKeySLSJCBSPOHBOFV-UHFFFAOYSA-O
MW625.74 g/mol
LogP6.08
Rot. Bonds8

About [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium

[ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium (PubChem CID 134887768) has the molecular formula C38H41O8+ and a molecular weight of 625.74 g/mol. Its IUPAC name is [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium.

Molecular Properties

Compound Name[ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium
PubChem CID134887768
Molecular FormulaC38H41O8+
Molecular Weight625.74 g/mol
Exact Mass625.28
IUPAC Name[ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium
SMILES[H]/[O+]=C(\OCC)C1(C(=O)OCC)Cc2ccc(c3ccccc23)CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(c3ccccc23)C1
InChIInChI=1S/C38H40O8/c1-5-43-33(39)37(34(40)44-6-2)21-25-17-19-27(31-15-11-9-13-29(25)31)23-38(35(41)45-7-3,36(42)46-8-4)24-28-20-18-26(22-37)30-14-10-12-16-32(28)30/h9-20H,5-8,21-24H2,1-4H3/p+1
InChIKeySLSJCBSPOHBOFV-UHFFFAOYSA-O
XLogP6.08
TPSA109.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium?
The IUPAC name of [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium (CID 134887768) is [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium.
What is the SMILES notation for [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium?
The canonical SMILES for [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium is [H]/[O+]=C(\OCC)C1(C(=O)OCC)Cc2ccc(c3ccccc23)CC(C(=O)OCC)(C(=O)OCC)Cc2ccc(c3ccccc23)C1.
What is the InChIKey of [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium?
The InChIKey is SLSJCBSPOHBOFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H40O8/c1-5-43-33(39)37(34(40)44-6-2)21-25-17-19-27(31-15-11-9-13-29(25)31)23-38(35(41)45-7-3,36(42)46-8-4)24-28-20-18-26(22-37)30-14-10-12-16-32(28)30/h9-20H,5-8,21-24H2,1-4H3/p+1.
What are the key properties of [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium?
[ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium has a molecular weight of 625.74 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy-[3,14,14-tris(ethoxycarbonyl)-3-pentacyclo[14.6.2.25,12.06,11.017,22]hexacosa-1(23),5(26),6,8,10,12(25),16(24),17,19,21-decaenyl]methylidene]oxidanium is sourced from PubChem (CID 134887768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).