[(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate

C30H39NO3S — CID 102379671

IUPAC[(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]23O[C@@]3(C)c2nc3ccccc3s2)C1
InChIInChI=1S/C30H39NO3S/c1-18(32)33-20-11-14-27(2)19(17-20)9-10-21-22(27)12-15-28(3)23(21)13-16-30(28)29(4,34-30)26-31-24-7-5-6-8-25(24)35-26/h5-8,19-23H,9-17H2,1-4H3/t19-,20-,21+,22-,23-,27-,28-,29-,30-/m0/s1
InChIKeyGGROSMXHPCWMLY-PRYMTPOTSA-N
MW493.71 g/mol
LogP7.25
Rot. Bonds2

About [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate

[(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate (PubChem CID 102379671) has the molecular formula C30H39NO3S and a molecular weight of 493.71 g/mol. Its IUPAC name is [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate.

Molecular Properties

Compound Name[(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate
PubChem CID102379671
Molecular FormulaC30H39NO3S
Molecular Weight493.71 g/mol
Exact Mass493.27
IUPAC Name[(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]23O[C@@]3(C)c2nc3ccccc3s2)C1
InChIInChI=1S/C30H39NO3S/c1-18(32)33-20-11-14-27(2)19(17-20)9-10-21-22(27)12-15-28(3)23(21)13-16-30(28)29(4,34-30)26-31-24-7-5-6-8-25(24)35-26/h5-8,19-23H,9-17H2,1-4H3/t19-,20-,21+,22-,23-,27-,28-,29-,30-/m0/s1
InChIKeyGGROSMXHPCWMLY-PRYMTPOTSA-N
XLogP7.25
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.71
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate with MolForge

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Related Compounds

[(3R,3'R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3'-pyridin-2-ylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate
CID 102379673
[(3R,5S,8R,9S,10S,13S,14S,17S)-10,13,17-trimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566323
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915023
[(3S,5R,8S,9S,10R,13S,14R,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162813555
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566410
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-acetyloxy-10,13-dimethyl-17-(2-phenylethynyl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915107
(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]-3-yl) acetate
CID 3613431
[(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(6-oxopyran-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99571675
[(12aS)-7-acetyloxy-4a,6a,7-trimethyl-8-oxo-1,2,3,4,4b,5,6,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
CID 45155893
[(1R,2S,4R,8S,9S,12S,13S,16S,18S)-8-acetyl-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99568135
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9R,10S,13R,14R,17R)-17-acetyloxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031098

Frequently Asked Questions

What is the IUPAC name of [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate?
The IUPAC name of [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate (CID 102379671) is [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate.
What is the SMILES notation for [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate?
The canonical SMILES for [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]23O[C@@]3(C)c2nc3ccccc3s2)C1.
What is the InChIKey of [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate?
The InChIKey is GGROSMXHPCWMLY-PRYMTPOTSA-N. The full InChI is InChI=1S/C30H39NO3S/c1-18(32)33-20-11-14-27(2)19(17-20)9-10-21-22(27)12-15-28(3)23(21)13-16-30(28)29(4,34-30)26-31-24-7-5-6-8-25(24)35-26/h5-8,19-23H,9-17H2,1-4H3/t19-,20-,21+,22-,23-,27-,28-,29-,30-/m0/s1.
What are the key properties of [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate?
[(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate has a molecular weight of 493.71 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3'R,5S,8R,9S,10S,13S,14S,17S)-3'-(1,3-benzothiazol-2-yl)-3',10,13-trimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-yl] acetate is sourced from PubChem (CID 102379671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).