(2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol

C18H28O3S — CID 56836678

IUPAC(2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol
SMILESC[C@]12CC[C@H](O)C=C1CC(O)C1C2SC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C18H28O3S/c1-17-6-5-11(19)7-10(17)8-13(20)15-12-3-4-14(21)18(12,2)9-22-16(15)17/h7,11-16,19-21H,3-6,8-9H2,1-2H3/t11-,12?,13?,14-,15?,16?,17-,18-/m0/s1
InChIKeyKGAWEPQUVXCGRU-RLHYSTMSSA-N
MW324.49 g/mol
LogP2.35
Rot. Bonds

About (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol

(2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol (PubChem CID 56836678) has the molecular formula C18H28O3S and a molecular weight of 324.49 g/mol. Its IUPAC name is (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol.

Molecular Properties

Compound Name(2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol
PubChem CID56836678
Molecular FormulaC18H28O3S
Molecular Weight324.49 g/mol
Exact Mass324.18
IUPAC Name(2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol
SMILESC[C@]12CC[C@H](O)C=C1CC(O)C1C2SC[C@@]2(C)C1CC[C@@H]2O
InChIInChI=1S/C18H28O3S/c1-17-6-5-11(19)7-10(17)8-13(20)15-12-3-4-14(21)18(12,2)9-22-16(15)17/h7,11-16,19-21H,3-6,8-9H2,1-2H3/t11-,12?,13?,14-,15?,16?,17-,18-/m0/s1
InChIKeyKGAWEPQUVXCGRU-RLHYSTMSSA-N
XLogP2.35
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S,13R,14S,15S)-2,13,15-trimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol
CID 157142449
(2S,5S,14S,15R)-2,14,15-trimethyl-17-azatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9-diol
CID 162024402
(2S,3S,7R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250218
(2R,3R,7R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-2,3,7,17-tetrol
CID 69250055
(3S,7S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 25108320
(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 90733838
(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261
(3S,8S,9S,10S,13S,14S,17S)-3,17-dihydroxy-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
CID 54168069
(3S,7R,8R,9S,10R,13S,14S,17S)-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 15231378
(7R,8R,9S,10R,13S,14S,17S)-7,10,13-trimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 125464427
(3S,7S,10S,13S,14S,17S)-7-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708374
(3S,8R,9S,10S,13S,14S,17S)-10-(methoxymethyl)-13-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 57239969

Frequently Asked Questions

What is the IUPAC name of (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol?
The IUPAC name of (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol (CID 56836678) is (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol.
What is the SMILES notation for (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol?
The canonical SMILES for (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol is C[C@]12CC[C@H](O)C=C1CC(O)C1C2SC[C@@]2(C)C1CC[C@@H]2O.
What is the InChIKey of (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol?
The InChIKey is KGAWEPQUVXCGRU-RLHYSTMSSA-N. The full InChI is InChI=1S/C18H28O3S/c1-17-6-5-11(19)7-10(17)8-13(20)15-12-3-4-14(21)18(12,2)9-22-16(15)17/h7,11-16,19-21H,3-6,8-9H2,1-2H3/t11-,12?,13?,14-,15?,16?,17-,18-/m0/s1.
What are the key properties of (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol?
(2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol has a molecular weight of 324.49 g/mol, XLogP of 2.35, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol is sourced from PubChem (CID 56836678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).