3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C65H124 — CID 59739513

About 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 59739513) has the molecular formula C65H124 and a molecular weight of 905.71 g/mol. Its IUPAC name is 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-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: 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• PubChem CID: 59739513
• Molecular Formula: C65H124
• Molecular Weight: 905.71 g/mol
• Exact Mass: 904.97
• IUPAC Name: 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
• SMILES: CC1CCC2(C)C(C1)CC(C)C1C2CC(C)C2(C)C(C(C)CCC(C)C(CCCCC(C)C(C)(C)C(C)(C)C(C)(C)C(C)C)CCCCC(C)C(C)(C)C(C)(C)C(C)(C)C(C)C)CCC12
• InChI: InChI=1S/C65H124/c1-43(2)58(12,13)62(20,21)60(16,17)49(9)30-26-28-32-52(33-29-27-31-50(10)61(18,19)63(22,23)59(14,15)44(3)4)46(6)34-35-47(7)54-36-37-55-57-48(8)41-53-40-45(5)38-39-64(53,24)56(57)42-51(11)65(54,55)25/h43-57H,26-42H2,1-25H3
• InChIKey: JDDZUQGHKCYORN-UHFFFAOYSA-N
• XLogP: 21.30
• TPSA: 0.00 Ų
• Rotatable Bonds: 23
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.71
LogP ≤ 5	21.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-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 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 59739513) is 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-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 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-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 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is CC1CCC2(C)C(C1)CC(C)C1C2CC(C)C2(C)C(C(C)CCC(C)C(CCCCC(C)C(C)(C)C(C)(C)C(C)(C)C(C)C)CCCCC(C)C(C)(C)C(C)(C)C(C)(C)C(C)C)CCC12.

What is the InChIKey of 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?

The InChIKey is JDDZUQGHKCYORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H124/c1-43(2)58(12,13)62(20,21)60(16,17)49(9)30-26-28-32-52(33-29-27-31-50(10)61(18,19)63(22,23)59(14,15)44(3)4)46(6)34-35-47(7)54-36-37-55-57-48(8)41-53-40-45(5)38-39-64(53,24)56(57)42-51(11)65(54,55)25/h43-57H,26-42H2,1-25H3.

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

3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-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 905.71 g/mol, XLogP of 21.30, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7,10,12,13-pentamethyl-17-[5,11,12,12,13,13,14,14,15-nonamethyl-6-(5,6,6,7,7,8,8,9-octamethyldecyl)hexadecan-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 59739513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).