(3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C28H48 — CID 142375417

About (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

(3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 142375417) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 142375417
• Molecular Formula: C28H48
• Molecular Weight: 384.69 g/mol
• Exact Mass: 384.38
• IUPAC Name: (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: C=C(C)CC[C@@H](C)C1CC[C@H]2C3C(C)CC4C[C@H](C)CCC4(C)[C@H]3CCC12C
• InChI: InChI=1S/C28H48/c1-18(2)8-9-20(4)23-10-11-24-26-21(5)17-22-16-19(3)12-14-27(22,6)25(26)13-15-28(23,24)7/h19-26H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23?,24+,25+,26?,27?,28?/m1/s1
• InChIKey: MDVDTWBHWXKYOD-XZFPVAMDSA-N
• XLogP: 8.52
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.69
LogP ≤ 5	8.52
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 (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The IUPAC name of (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 142375417) is (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The canonical SMILES for (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=C(C)CC[C@@H](C)C1CC[C@H]2C3C(C)CC4C[C@H](C)CCC4(C)[C@H]3CCC12C.

What is the InChIKey of (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is MDVDTWBHWXKYOD-XZFPVAMDSA-N. The full InChI is InChI=1S/C28H48/c1-18(2)8-9-20(4)23-10-11-24-26-21(5)17-22-16-19(3)12-14-27(22,6)25(26)13-15-28(23,24)7/h19-26H,1,8-17H2,2-7H3/t19-,20-,21?,22?,23?,24+,25+,26?,27?,28?/m1/s1.

What are the key properties of (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

(3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 384.69 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 142375417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).