(8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

C30H52 — CID 10409463

About (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene

(8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 10409463) has the molecular formula C30H52 and a molecular weight of 412.75 g/mol. Its IUPAC name is (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 10409463
• Molecular Formula: C30H52
• Molecular Weight: 412.75 g/mol
• Exact Mass: 412.41
• IUPAC Name: (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC(C)CCC[C@@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)CCCC(C)(C)C3CC[C@]12C
• InChI: InChI=1S/C30H52/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h13,21-23,25-26H,9-12,14-20H2,1-8H3/t22-,23+,25?,26-,28+,29-,30-/m1/s1
• InChIKey: CVMYEJUTSODBKG-BWSAEXGQSA-N
• XLogP: 9.44
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.75
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene (CID 10409463) is (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is CC(C)CCC[C@@H](C)[C@@H]1CC[C@]2(C)C1=CC[C@@H]1[C@@]3(C)CCCC(C)(C)C3CC[C@]12C.

What is the InChIKey of (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is CVMYEJUTSODBKG-BWSAEXGQSA-N. The full InChI is InChI=1S/C30H52/c1-21(2)11-9-12-22(3)23-15-19-29(7)24(23)13-14-26-28(6)18-10-17-27(4,5)25(28)16-20-30(26,29)8/h13,21-23,25-26H,9-12,14-20H2,1-8H3/t22-,23+,25?,26-,28+,29-,30-/m1/s1.

What are the key properties of (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene?

(8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 412.75 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9R,10S,14S,17S)-4,4,8,10,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,9,11,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 10409463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).