(4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

C33H53NO5 — CID 89141996

IUPAC(4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)OC1CN(C)CCCOC
InChIInChI=1S/C33H53NO5/c1-7-8-10-23-15-29(39-28(23)19-34(5)13-9-14-38-6)32-18-25-22(4)11-12-26(25)31(20-35)17-24(32)16-27(21(2)3)33(31,32)30(36)37/h16,20-26,28-29H,7-15,17-19H2,1-6H3,(H,36,37)/t22-,23?,24?,25-,26-,28?,29?,31?,32?,33?/m1/s1
InChIKeySYEOMVKFIBBFCF-FMJUVWKXSA-N
MW543.79 g/mol
LogP5.84
Rot. Bonds13

About (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

(4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (PubChem CID 89141996) has the molecular formula C33H53NO5 and a molecular weight of 543.79 g/mol. Its IUPAC name is (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
PubChem CID89141996
Molecular FormulaC33H53NO5
Molecular Weight543.79 g/mol
Exact Mass543.39
IUPAC Name(4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
SMILESCCCCC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)OC1CN(C)CCCOC
InChIInChI=1S/C33H53NO5/c1-7-8-10-23-15-29(39-28(23)19-34(5)13-9-14-38-6)32-18-25-22(4)11-12-26(25)31(20-35)17-24(32)16-27(21(2)3)33(31,32)30(36)37/h16,20-26,28-29H,7-15,17-19H2,1-6H3,(H,36,37)/t22-,23?,24?,25-,26-,28?,29?,31?,32?,33?/m1/s1
InChIKeySYEOMVKFIBBFCF-FMJUVWKXSA-N
XLogP5.84
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The IUPAC name of (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid (CID 89141996) is (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid.
What is the SMILES notation for (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The canonical SMILES for (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is CCCCC1CC(C23C[C@@H]4[C@H](C)CC[C@H]4C4(C=O)CC2C=C(C(C)C)C34C(=O)O)OC1CN(C)CCCOC.
What is the InChIKey of (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
The InChIKey is SYEOMVKFIBBFCF-FMJUVWKXSA-N. The full InChI is InChI=1S/C33H53NO5/c1-7-8-10-23-15-29(39-28(23)19-34(5)13-9-14-38-6)32-18-25-22(4)11-12-26(25)31(20-35)17-24(32)16-27(21(2)3)33(31,32)30(36)37/h16,20-26,28-29H,7-15,17-19H2,1-6H3,(H,36,37)/t22-,23?,24?,25-,26-,28?,29?,31?,32?,33?/m1/s1.
What are the key properties of (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid?
(4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid has a molecular weight of 543.79 g/mol, XLogP of 5.84, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,8R)-2-[4-butyl-5-[[3-methoxypropyl(methyl)amino]methyl]oxolan-2-yl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid is sourced from PubChem (CID 89141996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).