[(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

C27H37NO3 — CID 102379673

IUPAC[(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
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@@H]3c2ccccn2)C1
InChIInChI=1S/C27H37NO3/c1-17(29)30-19-9-12-25(2)18(16-19)7-8-20-21(25)10-13-26(3)22(20)11-14-27(26)24(31-27)23-6-4-5-15-28-23/h4-6,15,18-22,24H,7-14,16H2,1-3H3/t18-,19+,20+,21-,22-,24+,25-,26-,27+/m0/s1
InChIKeyWHSMEXDWHPDXQV-QRLKCPOJSA-N
MW423.60 g/mol
LogP5.87
Rot. Bonds2

About [(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

[(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 (PubChem CID 102379673) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102379673
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Name[(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
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@@H]3c2ccccn2)C1
InChIInChI=1S/C27H37NO3/c1-17(29)30-19-9-12-25(2)18(16-19)7-8-20-21(25)10-13-26(3)22(20)11-14-27(26)24(31-27)23-6-4-5-15-28-23/h4-6,15,18-22,24H,7-14,16H2,1-3H3/t18-,19+,20+,21-,22-,24+,25-,26-,27+/m0/s1
InChIKeyWHSMEXDWHPDXQV-QRLKCPOJSA-N
XLogP5.87
TPSA51.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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,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,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
[(3R,5R,8R,9S,10R,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 11867935
[(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,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
[(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
[(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
(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
[(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
[(3R,5S,8S,9R,10S,13S,14R,17R)-17-ethynyl-17-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124767862
[(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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@@H]3c2ccccn2)C1.
What is the InChIKey of [(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?
The InChIKey is WHSMEXDWHPDXQV-QRLKCPOJSA-N. The full InChI is InChI=1S/C27H37NO3/c1-17(29)30-19-9-12-25(2)18(16-19)7-8-20-21(25)10-13-26(3)22(20)11-14-27(26)24(31-27)23-6-4-5-15-28-23/h4-6,15,18-22,24H,7-14,16H2,1-3H3/t18-,19+,20+,21-,22-,24+,25-,26-,27+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 423.60 g/mol, XLogP of 5.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102379673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).