(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol

C28H46O8 — CID 162890041

About (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol

(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol (PubChem CID 162890041) has the molecular formula C28H46O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol.

Molecular Properties

• Compound Name: (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol
• PubChem CID: 162890041
• Molecular Formula: C28H46O8
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.32
• IUPAC Name: (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol
• SMILES: CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]3C[C@@H](O)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O
• InChI: InChI=1S/C28H46O8/c1-15-24(31)21(34-5)14-23(35-15)36-18-8-9-25(3)17(12-18)6-7-19-20(25)13-22(30)26(4)27(32,16(2)29)10-11-28(19,26)33/h6,15-16,18-24,29-33H,7-14H2,1-5H3/t15-,16+,18+,19-,20-,21-,22-,23+,24-,25+,26-,27-,28+/m1/s1
• InChIKey: CGFABGLHESTIPE-WCIHBLMASA-N
• XLogP: 2.04
• TPSA: 128.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol?

The IUPAC name of (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol (CID 162890041) is (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol.

What is the SMILES notation for (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol?

The canonical SMILES for (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol is CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]3C[C@@H](O)[C@]3(C)[C@](O)([C@H](C)O)CC[C@]43O)C2)O[C@H](C)[C@H]1O.

What is the InChIKey of (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol?

The InChIKey is CGFABGLHESTIPE-WCIHBLMASA-N. The full InChI is InChI=1S/C28H46O8/c1-15-24(31)21(34-5)14-23(35-15)36-18-8-9-25(3)17(12-18)6-7-19-20(25)13-22(30)26(4)27(32,16(2)29)10-11-28(19,26)33/h6,15-16,18-24,29-33H,7-14H2,1-5H3/t15-,16+,18+,19-,20-,21-,22-,23+,24-,25+,26-,27-,28+/m1/s1.

What are the key properties of (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol?

(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol has a molecular weight of 510.67 g/mol, XLogP of 2.04, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol is sourced from PubChem (CID 162890041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).