CID 139042971

C33H39NO6S — CID 139042971

IUPAC—
SMILESCCOC(=O)[C@H]1C[C@H](SCc2ccccc2)C[C@]2(CCCC(=O)C2)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C33H39NO6S/c1-5-39-28(36)26-18-24(41-21-22-12-7-6-8-13-22)20-32(17-11-14-23(35)19-32)33(26)25-15-9-10-16-27(25)34(29(33)37)30(38)40-31(2,3)4/h6-10,12-13,15-16,24,26H,5,11,14,17-21H2,1-4H3/t24-,26+,32+,33+/m0/s1
InChIKeyHJRVMNNTCIYJQM-WFQHMSHUSA-N
MW577.74 g/mol
LogP6.61
Rot. Bonds5

About CID 139042971

CID 139042971 (PubChem CID 139042971) has the molecular formula C33H39NO6S and a molecular weight of 577.74 g/mol.

Molecular Properties

Compound NameCID 139042971
PubChem CID139042971
Molecular FormulaC33H39NO6S
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name—
SMILESCCOC(=O)[C@H]1C[C@H](SCc2ccccc2)C[C@]2(CCCC(=O)C2)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C33H39NO6S/c1-5-39-28(36)26-18-24(41-21-22-12-7-6-8-13-22)20-32(17-11-14-23(35)19-32)33(26)25-15-9-10-16-27(25)34(29(33)37)30(38)40-31(2,3)4/h6-10,12-13,15-16,24,26H,5,11,14,17-21H2,1-4H3/t24-,26+,32+,33+/m0/s1
InChIKeyHJRVMNNTCIYJQM-WFQHMSHUSA-N
XLogP6.61
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.74
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of CID 139042971?
The IUPAC name of CID 139042971 (CID 139042971) is not available.
What is the SMILES notation for CID 139042971?
The canonical SMILES for CID 139042971 is CCOC(=O)[C@H]1C[C@H](SCc2ccccc2)C[C@]2(CCCC(=O)C2)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of CID 139042971?
The InChIKey is HJRVMNNTCIYJQM-WFQHMSHUSA-N. The full InChI is InChI=1S/C33H39NO6S/c1-5-39-28(36)26-18-24(41-21-22-12-7-6-8-13-22)20-32(17-11-14-23(35)19-32)33(26)25-15-9-10-16-27(25)34(29(33)37)30(38)40-31(2,3)4/h6-10,12-13,15-16,24,26H,5,11,14,17-21H2,1-4H3/t24-,26+,32+,33+/m0/s1.
What are the key properties of CID 139042971?
CID 139042971 has a molecular weight of 577.74 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139042971 is sourced from PubChem (CID 139042971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).