(5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol

C30H50O3 — CID 144917702

About (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol

(5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol (PubChem CID 144917702) has the molecular formula C30H50O3 and a molecular weight of 458.73 g/mol. Its IUPAC name is (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol.

Molecular Properties

• Compound Name: (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol
• PubChem CID: 144917702
• Molecular Formula: C30H50O3
• Molecular Weight: 458.73 g/mol
• Exact Mass: 458.38
• IUPAC Name: (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol
• SMILES: C=CCO.CC1(C)CCCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)O)CC[C@]21C
• InChI: InChI=1S/C27H44O2.C3H6O/c1-23(2)12-7-13-24(3)20(23)11-15-26(5)21(24)10-9-18-19-8-6-14-27(19,22(28)29)17-16-25(18,26)4;1-2-3-4/h18-21H,6-17H2,1-5H3,(H,28,29);2,4H,1,3H2/t18?,19?,20?,21?,24?,25-,26?,27?;/m1./s1
• InChIKey: CUDSMDNEOSGLBV-BJSCMJNWSA-N
• XLogP: 7.48
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.73
LogP ≤ 5	7.48
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 (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol?

The IUPAC name of (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol (CID 144917702) is (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol.

What is the SMILES notation for (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol?

The canonical SMILES for (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol is C=CCO.CC1(C)CCCC2(C)C1CCC1(C)C2CCC2C3CCCC3(C(=O)O)CC[C@]21C.

What is the InChIKey of (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol?

The InChIKey is CUDSMDNEOSGLBV-BJSCMJNWSA-N. The full InChI is InChI=1S/C27H44O2.C3H6O/c1-23(2)12-7-13-24(3)20(23)11-15-26(5)21(24)10-9-18-19-8-6-14-27(19,22(28)29)17-16-25(18,26)4;1-2-3-4/h18-21H,6-17H2,1-5H3,(H,28,29);2,4H,1,3H2/t18?,19?,20?,21?,24?,25-,26?,27?;/m1./s1.

What are the key properties of (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol?

(5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol has a molecular weight of 458.73 g/mol, XLogP of 7.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5aR)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid;prop-2-en-1-ol is sourced from PubChem (CID 144917702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).