(2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one

C39H56O7 — CID 163098299

About (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one

(2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one (PubChem CID 163098299) has the molecular formula C39H56O7 and a molecular weight of 636.87 g/mol. Its IUPAC name is (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one.

Molecular Properties

• Compound Name: (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one
• PubChem CID: 163098299
• Molecular Formula: C39H56O7
• Molecular Weight: 636.87 g/mol
• Exact Mass: 636.40
• IUPAC Name: (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one
• SMILES: CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(Cc5ccc(O)cc5)C[C@@H](O)[C@@H](O)C5(CCCC5)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C39H56O7/c1-22(2)23(3)31-33(46-31)35(5,44)29-14-18-39(45)27-19-30(42)38(20-24-9-11-25(40)12-10-24)21-28(41)32(43)37(15-7-8-16-37)36(38,6)26(27)13-17-34(29,39)4/h9-12,19,22-23,26,28-29,31-33,40-41,43-45H,7-8,13-18,20-21H2,1-6H3/t23-,26+,28-,29+,31+,32-,33-,34-,35-,36+,38+,39-/m1/s1
• InChIKey: RKUKLOCQPBIEBL-LOROHJFASA-N
• XLogP: 5.49
• TPSA: 130.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.87
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one?

The IUPAC name of (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one (CID 163098299) is (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one.

What is the SMILES notation for (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one?

The canonical SMILES for (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one is CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(Cc5ccc(O)cc5)C[C@@H](O)[C@@H](O)C5(CCCC5)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one?

The InChIKey is RKUKLOCQPBIEBL-LOROHJFASA-N. The full InChI is InChI=1S/C39H56O7/c1-22(2)23(3)31-33(46-31)35(5,44)29-14-18-39(45)27-19-30(42)38(20-24-9-11-25(40)12-10-24)21-28(41)32(43)37(15-7-8-16-37)36(38,6)26(27)13-17-34(29,39)4/h9-12,19,22-23,26,28-29,31-33,40-41,43-45H,7-8,13-18,20-21H2,1-6H3/t23-,26+,28-,29+,31+,32-,33-,34-,35-,36+,38+,39-/m1/s1.

What are the key properties of (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one?

(2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one has a molecular weight of 636.87 g/mol, XLogP of 5.49, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R,9R,10S,13R,14S,17S)-2,3,14-trihydroxy-17-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-5-[(4-hydroxyphenyl)methyl]-10,13-dimethylspiro[3,4,9,11,12,15,16,17-octahydro-2H-cyclopenta[a]phenanthrene-1,1'-cyclopentane]-6-one is sourced from PubChem (CID 163098299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).