[(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate

C36H58N2O5 — CID 18397911

About [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate

[(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate (PubChem CID 18397911) has the molecular formula C36H58N2O5 and a molecular weight of 598.87 g/mol. Its IUPAC name is [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate
• PubChem CID: 18397911
• Molecular Formula: C36H58N2O5
• Molecular Weight: 598.87 g/mol
• Exact Mass: 598.43
• IUPAC Name: [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate
• SMILES: C=C(C)C1CC[C@]2(COC(=O)CCC(=O)NN)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C36H58N2O5/c1-22(2)24-13-18-36(21-42-30(41)12-11-29(40)38-37)20-19-34(7)25(31(24)36)9-10-27-33(6)16-15-28(43-23(3)39)32(4,5)26(33)14-17-35(27,34)8/h24-28,31H,1,9-21,37H2,2-8H3,(H,38,40)/t24?,25-,26?,27?,28+,31?,33+,34-,35-,36-/m1/s1
• InChIKey: PKAPKLCGHVIAEA-ZMLCEPBYSA-N
• XLogP: 6.89
• TPSA: 107.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.87
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate?

The IUPAC name of [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate (CID 18397911) is [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate.

What is the SMILES notation for [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate?

The canonical SMILES for [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate is C=C(C)C1CC[C@]2(COC(=O)CCC(=O)NN)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate?

The InChIKey is PKAPKLCGHVIAEA-ZMLCEPBYSA-N. The full InChI is InChI=1S/C36H58N2O5/c1-22(2)24-13-18-36(21-42-30(41)12-11-29(40)38-37)20-19-34(7)25(31(24)36)9-10-27-33(6)16-15-28(43-23(3)39)32(4,5)26(33)14-17-35(27,34)8/h24-28,31H,1,9-21,37H2,2-8H3,(H,38,40)/t24?,25-,26?,27?,28+,31?,33+,34-,35-,36-/m1/s1.

What are the key properties of [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate?

[(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate has a molecular weight of 598.87 g/mol, XLogP of 6.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,5aR,5bR,9S,11aR,13aR)-9-acetyloxy-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]methyl 4-hydrazinyl-4-oxobutanoate is sourced from PubChem (CID 18397911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).