(3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

C36H58O6 — CID 156624301

About (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

(3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (PubChem CID 156624301) has the molecular formula C36H58O6 and a molecular weight of 586.85 g/mol. Its IUPAC name is (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

Molecular Properties

• Compound Name: (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
• PubChem CID: 156624301
• Molecular Formula: C36H58O6
• Molecular Weight: 586.85 g/mol
• Exact Mass: 586.42
• IUPAC Name: (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
• SMILES: CC(C)=CCC[C@](C)(O[C@@H]1CC2O[C@@H]2[C@H](O)C1O)C1CC[C@]2(C)C1C(=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C
• InChI: InChI=1S/C36H58O6/c1-20(2)10-9-14-36(8,42-23-19-24-31(41-24)30(40)29(23)39)21-11-16-35(7)28(21)22(37)18-26-33(5)15-13-27(38)32(3,4)25(33)12-17-34(26,35)6/h10,21,23-31,38-40H,9,11-19H2,1-8H3/t21?,23-,24?,25?,26?,27+,28?,29?,30-,31+,33+,34-,35-,36+/m1/s1
• InChIKey: USHCHJGXSLRUQG-LIRAFTAESA-N
• XLogP: 5.99
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.85
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The IUPAC name of (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one (CID 156624301) is (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one.

What is the SMILES notation for (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The canonical SMILES for (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is CC(C)=CCC[C@](C)(O[C@@H]1CC2O[C@@H]2[C@H](O)C1O)C1CC[C@]2(C)C1C(=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C.

What is the InChIKey of (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

The InChIKey is USHCHJGXSLRUQG-LIRAFTAESA-N. The full InChI is InChI=1S/C36H58O6/c1-20(2)10-9-14-36(8,42-23-19-24-31(41-24)30(40)29(23)39)21-11-16-35(7)28(21)22(37)18-26-33(5)15-13-27(38)32(3,4)25(33)12-17-34(26,35)6/h10,21,23-31,38-40H,9,11-19H2,1-8H3/t21?,23-,24?,25?,26?,27+,28?,29?,30-,31+,33+,34-,35-,36+/m1/s1.

What are the key properties of (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one?

(3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one has a molecular weight of 586.85 g/mol, XLogP of 5.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,10R,14R)-17-[(2S)-2-[[(3R,5R,6R)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-3-yl]oxy]-6-methylhept-5-en-2-yl]-3-hydroxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one is sourced from PubChem (CID 156624301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).