CID 10505774

C28H42O4S2 — CID 10505774

IUPAC—
SMILESCCSC(C[C@]12CCC3(CC1=CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3)SCC
InChIInChI=1S/C28H42O4S2/c1-4-33-24(34-5-2)19-26-12-13-27(29-14-15-30-27)18-20(26)6-7-21-22-9-11-28(31-16-17-32-28)25(22,3)10-8-23(21)26/h6,8,21-22,24H,4-5,7,9-19H2,1-3H3/t21-,22-,25-,26+/m0/s1
InChIKeyCXHTURJZMFXUIE-LIOHBJMPSA-N
MW506.77 g/mol
LogP6.56
Rot. Bonds6

About CID 10505774

CID 10505774 (PubChem CID 10505774) has the molecular formula C28H42O4S2 and a molecular weight of 506.77 g/mol.

Molecular Properties

Compound NameCID 10505774
PubChem CID10505774
Molecular FormulaC28H42O4S2
Molecular Weight506.77 g/mol
Exact Mass506.25
IUPAC Name—
SMILESCCSC(C[C@]12CCC3(CC1=CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3)SCC
InChIInChI=1S/C28H42O4S2/c1-4-33-24(34-5-2)19-26-12-13-27(29-14-15-30-27)18-20(26)6-7-21-22-9-11-28(31-16-17-32-28)25(22,3)10-8-23(21)26/h6,8,21-22,24H,4-5,7,9-19H2,1-3H3/t21-,22-,25-,26+/m0/s1
InChIKeyCXHTURJZMFXUIE-LIOHBJMPSA-N
XLogP6.56
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 10792570
CID 10792570
(8'S,10'S,13'S,14'S,17'R)-17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 13038599
CID 88567010
CID 88567010
CID 85434738
CID 85434738
CID 125035711
CID 125035711
CID 13370497
CID 13370497
CID 54514194
CID 54514194
CID 22799609
CID 22799609
CID 22847993
CID 22847993
CID 10178370
CID 10178370
(10'S,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 23828116
CID 40544151
CID 40544151

Frequently Asked Questions

What is the IUPAC name of CID 10505774?
The IUPAC name of CID 10505774 (CID 10505774) is not available.
What is the SMILES notation for CID 10505774?
The canonical SMILES for CID 10505774 is CCSC(C[C@]12CCC3(CC1=CC[C@@H]1C2=CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3)SCC.
What is the InChIKey of CID 10505774?
The InChIKey is CXHTURJZMFXUIE-LIOHBJMPSA-N. The full InChI is InChI=1S/C28H42O4S2/c1-4-33-24(34-5-2)19-26-12-13-27(29-14-15-30-27)18-20(26)6-7-21-22-9-11-28(31-16-17-32-28)25(22,3)10-8-23(21)26/h6,8,21-22,24H,4-5,7,9-19H2,1-3H3/t21-,22-,25-,26+/m0/s1.
What are the key properties of CID 10505774?
CID 10505774 has a molecular weight of 506.77 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10505774 is sourced from PubChem (CID 10505774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).