(3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

C34H60 — CID 11972559

About (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene

(3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene (PubChem CID 11972559) has the molecular formula C34H60 and a molecular weight of 468.85 g/mol. Its IUPAC name is (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene.

Molecular Properties

• Compound Name: (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
• PubChem CID: 11972559
• Molecular Formula: C34H60
• Molecular Weight: 468.85 g/mol
• Exact Mass: 468.47
• IUPAC Name: (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene
• SMILES: CCCCC[C@@H](C)[C@@H]1CC[C@@]2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C
• InChI: InChI=1S/C34H60/c1-9-10-11-13-24(2)25-16-21-31(5)26(25)17-22-33(7)28(31)14-15-29-32(6)20-12-19-30(3,4)27(32)18-23-34(29,33)8/h24-29H,9-23H2,1-8H3/t24-,25+,26?,27?,28?,29?,31+,32?,33?,34?/m1/s1
• InChIKey: BFOUVXJORMEENT-QHVGFHKESA-N
• XLogP: 10.69
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.85
LogP ≤ 5	10.69
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 (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene?

The IUPAC name of (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene (CID 11972559) is (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene.

What is the SMILES notation for (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene?

The canonical SMILES for (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene is CCCCC[C@@H](C)[C@@H]1CC[C@@]2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C.

What is the InChIKey of (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene?

The InChIKey is BFOUVXJORMEENT-QHVGFHKESA-N. The full InChI is InChI=1S/C34H60/c1-9-10-11-13-24(2)25-16-21-31(5)26(25)17-22-33(7)28(31)14-15-29-32(6)20-12-19-30(3,4)27(32)18-23-34(29,33)8/h24-29H,9-23H2,1-8H3/t24-,25+,26?,27?,28?,29?,31+,32?,33?,34?/m1/s1.

What are the key properties of (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene?

(3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene has a molecular weight of 468.85 g/mol, XLogP of 10.69, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,13bS)-3-[(2R)-heptan-2-yl]-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene is sourced from PubChem (CID 11972559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).