(11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol

C26H42O2 — CID 144553365

About (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol

(11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol (PubChem CID 144553365) has the molecular formula C26H42O2 and a molecular weight of 386.62 g/mol. Its IUPAC name is (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol.

Molecular Properties

• Compound Name: (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol
• PubChem CID: 144553365
• Molecular Formula: C26H42O2
• Molecular Weight: 386.62 g/mol
• Exact Mass: 386.32
• IUPAC Name: (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol
• SMILES: C=CC1(C)C(O)CC[C@@]2(C)C1CCC1(C)C3CCC4(O)CCCC4C3CCC12
• InChI: InChI=1S/C26H42O2/c1-5-23(2)21-11-14-24(3)18-10-16-26(28)13-6-7-19(26)17(18)8-9-20(24)25(21,4)15-12-22(23)27/h5,17-22,27-28H,1,6-16H2,2-4H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26?/m1/s1
• InChIKey: BKTCFYGOKKRWRW-APOLCDQVSA-N
• XLogP: 5.72
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	386.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol?

The IUPAC name of (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol (CID 144553365) is (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol.

What is the SMILES notation for (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol?

The canonical SMILES for (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol is C=CC1(C)C(O)CC[C@@]2(C)C1CCC1(C)C3CCC4(O)CCCC4C3CCC12.

What is the InChIKey of (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol?

The InChIKey is BKTCFYGOKKRWRW-APOLCDQVSA-N. The full InChI is InChI=1S/C26H42O2/c1-5-23(2)21-11-14-24(3)18-10-16-26(28)13-6-7-19(26)17(18)8-9-20(24)25(21,4)15-12-22(23)27/h5,17-22,27-28H,1,6-16H2,2-4H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-,26?/m1/s1.

What are the key properties of (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol?

(11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol has a molecular weight of 386.62 g/mol, XLogP of 5.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (11aR)-8-ethenyl-5b,8,11a-trimethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a,9-diol is sourced from PubChem (CID 144553365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).