CID 71468149

C20H33NO6S — CID 71468149

IUPAC—
SMILESCS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CNCCO
InChIInChI=1S/C19H29NO3.CH4O3S/c21-10-9-20-11-13-12-1-3-18(5-6-18)14-2-4-19(7-8-19)15(14)16(12)23-17(13)22;1-5(2,3)4/h12-16,20-21H,1-11H2;1H3,(H,2,3,4)/t12-,13-,14+,15-,16-;/m0./s1
InChIKeyCCNOFAMDMCBZOV-ZMIKEUFJSA-N
MW415.55 g/mol
LogP1.61
Rot. Bonds4

About CID 71468149

CID 71468149 (PubChem CID 71468149) has the molecular formula C20H33NO6S and a molecular weight of 415.55 g/mol.

Molecular Properties

Compound NameCID 71468149
PubChem CID71468149
Molecular FormulaC20H33NO6S
Molecular Weight415.55 g/mol
Exact Mass415.20
IUPAC Name—
SMILESCS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CNCCO
InChIInChI=1S/C19H29NO3.CH4O3S/c21-10-9-20-11-13-12-1-3-18(5-6-18)14-2-4-19(7-8-19)15(14)16(12)23-17(13)22;1-5(2,3)4/h12-16,20-21H,1-11H2;1H3,(H,2,3,4)/t12-,13-,14+,15-,16-;/m0./s1
InChIKeyCCNOFAMDMCBZOV-ZMIKEUFJSA-N
XLogP1.61
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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3-[(2-hydroxyethylamino)methyl]-7-[2-(1-methylcyclopropyl)ethyl]spiro[3a,4,5,7,8,8a-hexahydro-3H-cyclohepta[b]furan-6,1'-cyclopropane]-2-one
CID 123738552
CID 144774612
CID 144774612
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CID 71468260
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CID 71468264
CID 71468264
CID 71468266
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CID 71468373
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Frequently Asked Questions

What is the IUPAC name of CID 71468149?
The IUPAC name of CID 71468149 (CID 71468149) is not available.
What is the SMILES notation for CID 71468149?
The canonical SMILES for CID 71468149 is CS(=O)(=O)O.O=C1O[C@H]2[C@@H](CCC3(CC3)[C@@H]3CCC4(CC4)[C@H]23)[C@@H]1CNCCO.
What is the InChIKey of CID 71468149?
The InChIKey is CCNOFAMDMCBZOV-ZMIKEUFJSA-N. The full InChI is InChI=1S/C19H29NO3.CH4O3S/c21-10-9-20-11-13-12-1-3-18(5-6-18)14-2-4-19(7-8-19)15(14)16(12)23-17(13)22;1-5(2,3)4/h12-16,20-21H,1-11H2;1H3,(H,2,3,4)/t12-,13-,14+,15-,16-;/m0./s1.
What are the key properties of CID 71468149?
CID 71468149 has a molecular weight of 415.55 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71468149 is sourced from PubChem (CID 71468149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).