(5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione

C26H32O3 — CID 71421379

About (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione

(5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione (PubChem CID 71421379) has the molecular formula C26H32O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione.

Molecular Properties

• Compound Name: (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
• PubChem CID: 71421379
• Molecular Formula: C26H32O3
• Molecular Weight: 392.54 g/mol
• Exact Mass: 392.24
• IUPAC Name: (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione
• SMILES: CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC(=O)C1(C)C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C26H32O3/c1-23(2)20-14-22(28)26(5)18-7-6-17(16-10-13-29-15-16)24(18,3)11-8-19(26)25(20,4)12-9-21(23)27/h7,9-10,12-13,15,17,19-20H,6,8,11,14H2,1-5H3/t17-,19+,20+,24-,25+,26?/m0/s1
• InChIKey: KTOHAVPEOUSSID-MTGDNKNNSA-N
• XLogP: 5.88
• TPSA: 47.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.54
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione?

The IUPAC name of (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione (CID 71421379) is (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione.

What is the SMILES notation for (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione?

The canonical SMILES for (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione is CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC(=O)C1(C)C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione?

The InChIKey is KTOHAVPEOUSSID-MTGDNKNNSA-N. The full InChI is InChI=1S/C26H32O3/c1-23(2)20-14-22(28)26(5)18-7-6-17(16-10-13-29-15-16)24(18,3)11-8-19(26)25(20,4)12-9-21(23)27/h7,9-10,12-13,15,17,19-20H,6,8,11,14H2,1-5H3/t17-,19+,20+,24-,25+,26?/m0/s1.

What are the key properties of (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione?

(5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione has a molecular weight of 392.54 g/mol, XLogP of 5.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,9R,10S,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-6,9,11,12,16,17-hexahydro-5H-cyclopenta[a]phenanthrene-3,7-dione is sourced from PubChem (CID 71421379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).