CID 87709575

C28H40N2O5S — CID 87709575

IUPAC—
SMILESC[C@]12CCC3(CC1[C@H](COC(=S)n1ccnc1)CC1C2CC[C@@]2(C)C1CCC21OCCO1)OCCO3
InChIInChI=1S/C28H40N2O5S/c1-25-7-8-27(32-11-12-33-27)16-23(25)19(17-31-24(36)30-10-9-29-18-30)15-20-21(25)3-5-26(2)22(20)4-6-28(26)34-13-14-35-28/h9-10,18-23H,3-8,11-17H2,1-2H3/t19-,20?,21?,22?,23?,25+,26-/m0/s1
InChIKeyJLQLDYDJAFCHNP-ARZYJYEYSA-N
MW516.70 g/mol
LogP4.79
Rot. Bonds2

About CID 87709575

CID 87709575 (PubChem CID 87709575) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol.

Molecular Properties

Compound NameCID 87709575
PubChem CID87709575
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC Name—
SMILESC[C@]12CCC3(CC1[C@H](COC(=S)n1ccnc1)CC1C2CC[C@@]2(C)C1CCC21OCCO1)OCCO3
InChIInChI=1S/C28H40N2O5S/c1-25-7-8-27(32-11-12-33-27)16-23(25)19(17-31-24(36)30-10-9-29-18-30)15-20-21(25)3-5-26(2)22(20)4-6-28(26)34-13-14-35-28/h9-10,18-23H,3-8,11-17H2,1-2H3/t19-,20?,21?,22?,23?,25+,26-/m0/s1
InChIKeyJLQLDYDJAFCHNP-ARZYJYEYSA-N
XLogP4.79
TPSA63.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87709575?
The IUPAC name of CID 87709575 (CID 87709575) is not available.
What is the SMILES notation for CID 87709575?
The canonical SMILES for CID 87709575 is C[C@]12CCC3(CC1[C@H](COC(=S)n1ccnc1)CC1C2CC[C@@]2(C)C1CCC21OCCO1)OCCO3.
What is the InChIKey of CID 87709575?
The InChIKey is JLQLDYDJAFCHNP-ARZYJYEYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-25-7-8-27(32-11-12-33-27)16-23(25)19(17-31-24(36)30-10-9-29-18-30)15-20-21(25)3-5-26(2)22(20)4-6-28(26)34-13-14-35-28/h9-10,18-23H,3-8,11-17H2,1-2H3/t19-,20?,21?,22?,23?,25+,26-/m0/s1.
What are the key properties of CID 87709575?
CID 87709575 has a molecular weight of 516.70 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87709575 is sourced from PubChem (CID 87709575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).