10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

C30H48O3 — CID 74343420

About 10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid (PubChem CID 74343420) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid.

Molecular Properties

• Compound Name: 10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
• PubChem CID: 74343420
• Molecular Formula: C30H48O3
• Molecular Weight: 456.71 g/mol
• Exact Mass: 456.36
• IUPAC Name: 10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
• SMILES: C=C(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CC(O)CC(C)(C(=O)O)C3CCC21C
• InChI: InChI=1S/C30H48O3/c1-18(2)20-10-13-26(3)21(20)11-14-29(6)23(26)8-9-24-27(4)16-19(31)17-28(5,25(32)33)22(27)12-15-30(24,29)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)
• InChIKey: FACSHOVTXPPTBM-UHFFFAOYSA-N
• XLogP: 7.09
• 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	456.71
LogP ≤ 5	7.09
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 10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid?

The IUPAC name of 10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid (CID 74343420) is 10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid.

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

The canonical SMILES for 10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid is C=C(C)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CC(O)CC(C)(C(=O)O)C3CCC21C.

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

The InChIKey is FACSHOVTXPPTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-18(2)20-10-13-26(3)21(20)11-14-29(6)23(26)8-9-24-27(4)16-19(31)17-28(5,25(32)33)22(27)12-15-30(24,29)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33).

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

10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid has a molecular weight of 456.71 g/mol, XLogP of 7.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid is sourced from PubChem (CID 74343420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).