ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate

C28H38O4S — CID 11648475

IUPACethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate
SMILESCCOC(=O)C1=CSC(C)=C2[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C28H38O4S/c1-6-31-26(30)22-15-33-16(2)25-21(22)14-24-20-8-7-18-13-19(32-17(3)29)9-11-27(18,4)23(20)10-12-28(24,25)5/h7,15,19-21,23-24H,6,8-14H2,1-5H3/t19-,20+,21-,23-,24-,27-,28-/m0/s1
InChIKeyIQMXLKKAKNVQNT-YTHFKDKOSA-N
MW470.68 g/mol
LogP6.57
Rot. Bonds3

About ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate

ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate (PubChem CID 11648475) has the molecular formula C28H38O4S and a molecular weight of 470.68 g/mol. Its IUPAC name is ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate
PubChem CID11648475
Molecular FormulaC28H38O4S
Molecular Weight470.68 g/mol
Exact Mass470.25
IUPAC Nameethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate
SMILESCCOC(=O)C1=CSC(C)=C2[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C
InChIInChI=1S/C28H38O4S/c1-6-31-26(30)22-15-33-16(2)25-21(22)14-24-20-8-7-18-13-19(32-17(3)29)9-11-27(18,4)23(20)10-12-28(24,25)5/h7,15,19-21,23-24H,6,8-14H2,1-5H3/t19-,20+,21-,23-,24-,27-,28-/m0/s1
InChIKeyIQMXLKKAKNVQNT-YTHFKDKOSA-N
XLogP6.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate with MolForge

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Related Compounds

[(1R,2S,4R,6S,10S,13S,14R,17R)-6-ethoxy-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-8,19-dien-17-yl] acetate
CID 99576342
ethyl (2S,9S,13R,16S)-16-acetyloxy-9,13-dimethyl-7-thiapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4(8),5,18-triene-6-carboxylate
CID 134838941
[(1R,2S,4S,10S,13S,14R,17S)-5-butyl-8,10,14-trimethyl-7-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-trien-17-yl] acetate
CID 101233695
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
dimethyl 7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate
CID 4614279
dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate
CID 99578033
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 90955911
ethyl (2'R,3R,8R,9S,10R,13S,14S,17R)-3-acetyloxy-2'-cyano-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,3'-oxirane]-2'-carboxylate
CID 99569410
[(3S,8R,9S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 44725893

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate?
The IUPAC name of ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate (CID 11648475) is ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate.
What is the SMILES notation for ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate?
The canonical SMILES for ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate is CCOC(=O)C1=CSC(C)=C2[C@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C.
What is the InChIKey of ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate?
The InChIKey is IQMXLKKAKNVQNT-YTHFKDKOSA-N. The full InChI is InChI=1S/C28H38O4S/c1-6-31-26(30)22-15-33-16(2)25-21(22)14-24-20-8-7-18-13-19(32-17(3)29)9-11-27(18,4)23(20)10-12-28(24,25)5/h7,15,19-21,23-24H,6,8-14H2,1-5H3/t19-,20+,21-,23-,24-,27-,28-/m0/s1.
What are the key properties of ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate?
ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate has a molecular weight of 470.68 g/mol, XLogP of 6.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate is sourced from PubChem (CID 11648475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).