7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal

C31H46O6 — CID 163015654

About 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal

7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal (PubChem CID 163015654) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal.

Molecular Properties

• Compound Name: 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal
• PubChem CID: 163015654
• Molecular Formula: C31H46O6
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.33
• IUPAC Name: 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal
• SMILES: CC(CC=O)CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
• InChI: InChI=1S/C31H46O6/c1-17(9-11-32)12-19(33)13-18(2)20-14-25(37)31(7)27-21(34)15-23-28(3,4)24(36)8-10-29(23,5)26(27)22(35)16-30(20,31)6/h11,17-18,20-21,23,25,34,37H,8-10,12-16H2,1-7H3
• InChIKey: VQORVNSWBFOFFP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 108.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal?

The IUPAC name of 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal (CID 163015654) is 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal.

What is the SMILES notation for 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal?

The canonical SMILES for 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal is CC(CC=O)CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O.

What is the InChIKey of 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal?

The InChIKey is VQORVNSWBFOFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6/c1-17(9-11-32)12-19(33)13-18(2)20-14-25(37)31(7)27-21(34)15-23-28(3,4)24(36)8-10-29(23,5)26(27)22(35)16-30(20,31)6/h11,17-18,20-21,23,25,34,37H,8-10,12-16H2,1-7H3.

What are the key properties of 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal?

7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal has a molecular weight of 514.70 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7,15-dihydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-methyl-5-oxooctanal is sourced from PubChem (CID 163015654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).