(8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

C36H52O11 — CID 162937794

About (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

(8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 162937794) has the molecular formula C36H52O11 and a molecular weight of 660.80 g/mol. Its IUPAC name is (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

• Compound Name: (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
• PubChem CID: 162937794
• Molecular Formula: C36H52O11
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.35
• IUPAC Name: (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
• SMILES: C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@H]1OC(C)(C)CC1=O
• InChI: InChI=1S/C36H52O11/c1-16(29-20(39)12-32(2,3)47-29)25-19(38)13-34(6)23-10-9-17-18(36(23,8)24(40)14-35(25,34)7)11-21(30(44)33(17,4)5)45-31-28(43)27(42)26(41)22(15-37)46-31/h9,11,16,18-19,22-23,25-29,31,37-38,41-43H,10,12-15H2,1-8H3/t16-,18+,19+,22+,23-,25-,26+,27-,28+,29-,31+,34-,35+,36-/m0/s1
• InChIKey: MEULTDZTSXXSGG-QAILKPEPSA-N
• XLogP: 2.00
• TPSA: 180.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?

The IUPAC name of (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione (CID 162937794) is (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione.

What is the SMILES notation for (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?

The canonical SMILES for (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione is C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C)[C@@H]1OC(C)(C)CC1=O.

What is the InChIKey of (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?

The InChIKey is MEULTDZTSXXSGG-QAILKPEPSA-N. The full InChI is InChI=1S/C36H52O11/c1-16(29-20(39)12-32(2,3)47-29)25-19(38)13-34(6)23-10-9-17-18(36(23,8)24(40)14-35(25,34)7)11-21(30(44)33(17,4)5)45-31-28(43)27(42)26(41)22(15-37)46-31/h9,11,16,18-19,22-23,25-29,31,37-38,41-43H,10,12-15H2,1-8H3/t16-,18+,19+,22+,23-,25-,26+,27-,28+,29-,31+,34-,35+,36-/m0/s1.

What are the key properties of (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione?

(8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 660.80 g/mol, XLogP of 2.00, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,10R,13R,14S,16R,17R)-17-[(1S)-1-[(2S)-5,5-dimethyl-3-oxooxolan-2-yl]ethyl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 162937794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).