1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone

C31H50O4 — CID 162985119

About 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone

1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone (PubChem CID 162985119) has the molecular formula C31H50O4 and a molecular weight of 486.74 g/mol. Its IUPAC name is 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone.

Molecular Properties

• Compound Name: 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone
• PubChem CID: 162985119
• Molecular Formula: C31H50O4
• Molecular Weight: 486.74 g/mol
• Exact Mass: 486.37
• IUPAC Name: 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone
• SMILES: C=C(C)C1CCC2(C(C)=O)CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC43C)C12
• InChI: InChI=1S/C31H50O4/c1-17(2)19-11-12-31(18(3)32)14-13-29(7)20(24(19)31)9-10-23-28(6)15-22(34)26(35)27(4,5)25(28)21(33)16-30(23,29)8/h19-26,33-35H,1,9-16H2,2-8H3
• InChIKey: PSAGZAKKBRJWQF-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.74
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone?

The IUPAC name of 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone (CID 162985119) is 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone.

What is the SMILES notation for 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone?

The canonical SMILES for 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone is C=C(C)C1CCC2(C(C)=O)CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC43C)C12.

What is the InChIKey of 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone?

The InChIKey is PSAGZAKKBRJWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O4/c1-17(2)19-11-12-31(18(3)32)14-13-29(7)20(24(19)31)9-10-23-28(6)15-22(34)26(35)27(4,5)25(28)21(33)16-30(23,29)8/h19-26,33-35H,1,9-16H2,2-8H3.

What are the key properties of 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone?

1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone has a molecular weight of 486.74 g/mol, XLogP of 5.54, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7,9,10-trihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl)ethanone is sourced from PubChem (CID 162985119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).