[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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

C34H52O5 — CID 25116991

About [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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

[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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 25116991) has the molecular formula C34H52O5 and a molecular weight of 540.79 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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: [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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: 25116991
• Molecular Formula: C34H52O5
• Molecular Weight: 540.79 g/mol
• Exact Mass: 540.38
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CCC(OC(C)=O)C(C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C34H52O5/c1-21(2)24-11-16-34(19-35)18-17-32(7)25(29(24)34)9-10-27-30(5)14-13-28(39-23(4)37)31(6,20-38-22(3)36)26(30)12-15-33(27,32)8/h19,24-29H,1,9-18,20H2,2-8H3/t24-,25?,26+,27+,28?,29+,30-,31?,32+,33+,34+/m0/s1
• InChIKey: KFBBBGCQJJTVAE-GTYBNIHLSA-N
• XLogP: 7.32
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.79
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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 [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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 25116991) is [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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 [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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 [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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)[C@@H]1CC[C@]2(C=O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CCC(OC(C)=O)C(C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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 KFBBBGCQJJTVAE-GTYBNIHLSA-N. The full InChI is InChI=1S/C34H52O5/c1-21(2)24-11-16-34(19-35)18-17-32(7)25(29(24)34)9-10-27-30(5)14-13-28(39-23(4)37)31(6,20-38-22(3)36)26(30)12-15-33(27,32)8/h19,24-29H,1,9-18,20H2,2-8H3/t24-,25?,26+,27+,28?,29+,30-,31?,32+,33+,34+/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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?

[(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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 540.79 g/mol, XLogP of 7.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,11aR,11bR,13bR)-9-acetyloxy-3a-formyl-5a,5b,8,11a-tetramethyl-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 25116991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).