CID 158016641

C29H41NO4S — CID 158016641

IUPAC—
SMILESC=S1CCN(CCOc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C29H41NO4S/c1-35-13-10-30(11-14-35)9-12-31-27-6-4-23(5-7-27)24-3-2-8-28(20-24)32-29(34-33-28)25-16-21-15-22(18-25)19-26(29)17-21/h4-7,21-22,24-26H,1-3,8-20H2/t21?,22?,24-,25?,26?,28-,29?/m1/s1
InChIKeyKLABOZHNVCWVIK-MXSXSRDDSA-N
MW499.72 g/mol
LogP5.57
Rot. Bonds5

About CID 158016641

CID 158016641 (PubChem CID 158016641) has the molecular formula C29H41NO4S and a molecular weight of 499.72 g/mol.

Molecular Properties

Compound NameCID 158016641
PubChem CID158016641
Molecular FormulaC29H41NO4S
Molecular Weight499.72 g/mol
Exact Mass499.28
IUPAC Name—
SMILESC=S1CCN(CCOc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1
InChIInChI=1S/C29H41NO4S/c1-35-13-10-30(11-14-35)9-12-31-27-6-4-23(5-7-27)24-3-2-8-28(20-24)32-29(34-33-28)25-16-21-15-22(18-25)19-26(29)17-21/h4-7,21-22,24-26H,1-3,8-20H2/t21?,22?,24-,25?,26?,28-,29?/m1/s1
InChIKeyKLABOZHNVCWVIK-MXSXSRDDSA-N
XLogP5.57
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158016641?
The IUPAC name of CID 158016641 (CID 158016641) is not available.
What is the SMILES notation for CID 158016641?
The canonical SMILES for CID 158016641 is C=S1CCN(CCOc2ccc([C@@H]3CCC[C@]4(C3)OOC3(O4)C4CC5CC(C4)CC3C5)cc2)CC1.
What is the InChIKey of CID 158016641?
The InChIKey is KLABOZHNVCWVIK-MXSXSRDDSA-N. The full InChI is InChI=1S/C29H41NO4S/c1-35-13-10-30(11-14-35)9-12-31-27-6-4-23(5-7-27)24-3-2-8-28(20-24)32-29(34-33-28)25-16-21-15-22(18-25)19-26(29)17-21/h4-7,21-22,24-26H,1-3,8-20H2/t21?,22?,24-,25?,26?,28-,29?/m1/s1.
What are the key properties of CID 158016641?
CID 158016641 has a molecular weight of 499.72 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158016641 is sourced from PubChem (CID 158016641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).