(5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol

C28H48O3 — CID 143760767

About (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol

(5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol (PubChem CID 143760767) has the molecular formula C28H48O3 and a molecular weight of 432.69 g/mol. Its IUPAC name is (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol.

Molecular Properties

• Compound Name: (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol
• PubChem CID: 143760767
• Molecular Formula: C28H48O3
• Molecular Weight: 432.69 g/mol
• Exact Mass: 432.36
• IUPAC Name: (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol
• SMILES: C=CCO.CC1C(O)CCC2(C)C1CCC1C2CCC2C3CCCC3(CO)CC[C@]21C
• InChI: InChI=1S/C25H42O2.C3H6O/c1-16-17-6-7-19-18(23(17,2)12-10-22(16)27)8-9-20-21-5-4-11-25(21,15-26)14-13-24(19,20)3;1-2-3-4/h16-22,26-27H,4-15H2,1-3H3;2,4H,1,3H2/t16?,17?,18?,19?,20?,21?,22?,23?,24-,25?;/m0./s1
• InChIKey: VKQJBWROYWJVOH-JFXHMAFSSA-N
• XLogP: 5.58
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.69
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
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 (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol?

The IUPAC name of (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol (CID 143760767) is (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol.

What is the SMILES notation for (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol?

The canonical SMILES for (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol is C=CCO.CC1C(O)CCC2(C)C1CCC1C2CCC2C3CCCC3(CO)CC[C@]21C.

What is the InChIKey of (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol?

The InChIKey is VKQJBWROYWJVOH-JFXHMAFSSA-N. The full InChI is InChI=1S/C25H42O2.C3H6O/c1-16-17-6-7-19-18(23(17,2)12-10-22(16)27)8-9-20-21-5-4-11-25(21,15-26)14-13-24(19,20)3;1-2-3-4/h16-22,26-27H,4-15H2,1-3H3;2,4H,1,3H2/t16?,17?,18?,19?,20?,21?,22?,23?,24-,25?;/m0./s1.

What are the key properties of (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol?

(5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol has a molecular weight of 432.69 g/mol, XLogP of 5.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5aS)-3a-(hydroxymethyl)-5a,8,11a-trimethyl-1,2,3,4,5,5b,6,7,7a,8,9,10,11,11b,12,13,13a,13b-octadecahydrocyclopenta[a]chrysen-9-ol;prop-2-en-1-ol is sourced from PubChem (CID 143760767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).