[3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate

C35H56O4 — CID 91176498

About [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate

[3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate (PubChem CID 91176498) has the molecular formula C35H56O4 and a molecular weight of 540.83 g/mol. Its IUPAC name is [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate.

Molecular Properties

• Compound Name: [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate
• PubChem CID: 91176498
• Molecular Formula: C35H56O4
• Molecular Weight: 540.83 g/mol
• Exact Mass: 540.42
• IUPAC Name: [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate
• SMILES: C=C(C)C1CCC2(COC(C)=O)CCC3(C)C(CCC4C5(C)CCC(C)C(C)(COC(C)=O)C5CCC43C)C12
• InChI: InChI=1S/C35H56O4/c1-22(2)26-13-17-35(21-39-25(5)37)19-18-33(8)27(30(26)35)10-11-29-31(6)15-12-23(3)32(7,20-38-24(4)36)28(31)14-16-34(29,33)9/h23,26-30H,1,10-21H2,2-9H3
• InChIKey: ZGIIEMHYUQYRKZ-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.83
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
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 [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate?

The IUPAC name of [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate (CID 91176498) is [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate.

What is the SMILES notation for [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate?

The canonical SMILES for [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate is C=C(C)C1CCC2(COC(C)=O)CCC3(C)C(CCC4C5(C)CCC(C)C(C)(COC(C)=O)C5CCC43C)C12.

What is the InChIKey of [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate?

The InChIKey is ZGIIEMHYUQYRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O4/c1-22(2)26-13-17-35(21-39-25(5)37)19-18-33(8)27(30(26)35)10-11-29-31(6)15-12-23(3)32(7,20-38-24(4)36)28(31)14-16-34(29,33)9/h23,26-30H,1,10-21H2,2-9H3.

What are the key properties of [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate?

[3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate has a molecular weight of 540.83 g/mol, XLogP of 8.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3a-(acetyloxymethyl)-5a,5b,8,9,11a-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-8-yl]methyl acetate is sourced from PubChem (CID 91176498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).