CID 124902285

C21H32S2 — CID 124902285

IUPAC—
SMILESC[C@]12CC[C@@]3(CS3)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]21CS1
InChIInChI=1S/C21H32S2/c1-18-9-10-20(12-22-20)11-14(18)3-4-15-16(18)5-7-19(2)17(15)6-8-21(19)13-23-21/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1
InChIKeyGIBFGVLFEQJQJA-JRRMKBMNSA-N
MW348.62 g/mol
LogP6.00
Rot. Bonds

About CID 124902285

CID 124902285 (PubChem CID 124902285) has the molecular formula C21H32S2 and a molecular weight of 348.62 g/mol.

Molecular Properties

Compound NameCID 124902285
PubChem CID124902285
Molecular FormulaC21H32S2
Molecular Weight348.62 g/mol
Exact Mass348.19
IUPAC Name—
SMILESC[C@]12CC[C@@]3(CS3)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]21CS1
InChIInChI=1S/C21H32S2/c1-18-9-10-20(12-22-20)11-14(18)3-4-15-16(18)5-7-19(2)17(15)6-8-21(19)13-23-21/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1
InChIKeyGIBFGVLFEQJQJA-JRRMKBMNSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.62
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-thiirane]
CID 99567170
(3R,5R,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-thiirane]-17-ol
CID 25423307
(3S,5R,8S,9S,10S,13S,14R)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,2'-thiirane]-17-one
CID 11872974
(10S,13S)-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3,17-triol
CID 156721625
(3R,5S,8R,9S,10S,13R,14R,17R)-3-ethynyl-10,13,17-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867679
(3R,5S,8R,9S,10S,13R,14R,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11867691
(3S,5S,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566155
(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxirane]-3,3-diol
CID 152763644
(3R,5R,8R,9S,10S,13S,14S,17S)-3,17-diethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566156
10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]
CID 15537734
(3R,5R,8R,9S,10S,13S,14S)-3,17-dihydroxy-3-(methoxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 169292570
3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 3950309

Frequently Asked Questions

What is the IUPAC name of CID 124902285?
The IUPAC name of CID 124902285 (CID 124902285) is not available.
What is the SMILES notation for CID 124902285?
The canonical SMILES for CID 124902285 is C[C@]12CC[C@@]3(CS3)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@H]1CC[C@]21CS1.
What is the InChIKey of CID 124902285?
The InChIKey is GIBFGVLFEQJQJA-JRRMKBMNSA-N. The full InChI is InChI=1S/C21H32S2/c1-18-9-10-20(12-22-20)11-14(18)3-4-15-16(18)5-7-19(2)17(15)6-8-21(19)13-23-21/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of CID 124902285?
CID 124902285 has a molecular weight of 348.62 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 124902285 is sourced from PubChem (CID 124902285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).