7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one

C30H46O5 — CID 162886329

About 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one

7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 162886329) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 162886329
• Molecular Formula: C30H46O5
• Molecular Weight: 486.69 g/mol
• Exact Mass: 486.33
• IUPAC Name: 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)(O)C1OCC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(O)C32C)CC1O
• InChI: InChI=1S/C30H46O5/c1-26(2)22-15-24(33)30(7)20-9-8-18(17-14-19(31)25(35-16-17)27(3,4)34)28(20,5)12-10-21(30)29(22,6)13-11-23(26)32/h9,11,13,17-19,21-22,24-25,31,33-34H,8,10,12,14-16H2,1-7H3
• InChIKey: FYTOXOLSVUAFHW-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.69
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one (CID 162886329) is 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one is CC(C)(O)C1OCC(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(O)C32C)CC1O.

What is the InChIKey of 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is FYTOXOLSVUAFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O5/c1-26(2)22-15-24(33)30(7)20-9-8-18(17-14-19(31)25(35-16-17)27(3,4)34)28(20,5)12-10-21(30)29(22,6)13-11-23(26)32/h9,11,13,17-19,21-22,24-25,31,33-34H,8,10,12,14-16H2,1-7H3.

What are the key properties of 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one?

7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 486.69 g/mol, XLogP of 4.44, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-17-[5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 162886329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).