(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

C19H30O3S — CID 157142449

IUPAC(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
SMILESC[C@@H]1CC2C3C(O)CC4=C[C@@H](O)CC[C@]4(C)C3SC[C@]2(C)[C@H]1O
InChIInChI=1S/C19H30O3S/c1-10-6-13-15-14(21)8-11-7-12(20)4-5-18(11,2)17(15)23-9-19(13,3)16(10)22/h7,10,12-17,20-22H,4-6,8-9H2,1-3H3/t10-,12+,13?,14?,15?,16+,17?,18+,19+/m1/s1
InChIKeyCTZHTSAVYNVJDB-BSMIDLQVSA-N
MW338.51 g/mol
LogP2.59
Rot. Bonds

About (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

(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 (PubChem CID 157142449) has the molecular formula C19H30O3S and a molecular weight of 338.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157142449
Molecular FormulaC19H30O3S
Molecular Weight338.51 g/mol
Exact Mass338.19
IUPAC Name(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
SMILESC[C@@H]1CC2C3C(O)CC4=C[C@@H](O)CC[C@]4(C)C3SC[C@]2(C)[C@H]1O
InChIInChI=1S/C19H30O3S/c1-10-6-13-15-14(21)8-11-7-12(20)4-5-18(11,2)17(15)23-9-19(13,3)16(10)22/h7,10,12-17,20-22H,4-6,8-9H2,1-3H3/t10-,12+,13?,14?,15?,16+,17?,18+,19+/m1/s1
InChIKeyCTZHTSAVYNVJDB-BSMIDLQVSA-N
XLogP2.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 52.59
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,9S,14S,15S)-2,15-dimethyl-17-thiatetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,9,14-triol
CID 56836678
(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
(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
(7R,8R,9S,10R,13S,14S,16R,17S)-17-hydroxy-7,10,13,16-tetramethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22846448
(3R,8S,9S,10S,13S,14S,16S,17S)-10-[(ethyldisulfanyl)methyl]-13,16-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 18645954
(3S,5S,10S,13S,16R,17S)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 158987058
(3S,8R,9S,10R,13S,14S,16S,17S)-3,10,13,16-tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 54023904
10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 18331133
(8S,9S,10R,13R,14S,17S)-10,13,17-trimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15463285
(10R,12R)-17-ethenyl-10,12-dimethyl-1,2,3,6,7,8,9,11,12,13,14,15-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 54449575
(3R,7R,8R,9S,10R,13S,14S,16S,17S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 68996033
(8R,9R,10S,13S,14S)-10-(hydroxymethyl)-7,13,17-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 57104245

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC2C3C(O)CC4=C[C@@H](O)CC[C@]4(C)C3SC[C@]2(C)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is CTZHTSAVYNVJDB-BSMIDLQVSA-N. The full InChI is InChI=1S/C19H30O3S/c1-10-6-13-15-14(21)8-11-7-12(20)4-5-18(11,2)17(15)23-9-19(13,3)16(10)22/h7,10,12-17,20-22H,4-6,8-9H2,1-3H3/t10-,12+,13?,14?,15?,16+,17?,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 338.51 g/mol, XLogP of 2.59, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157142449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).