[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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

C39H62N2O5 — CID 56651248

About [(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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 56651248) has the molecular formula C39H62N2O5 and a molecular weight of 638.93 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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: 56651248
• Molecular Formula: C39H62N2O5
• Molecular Weight: 638.93 g/mol
• Exact Mass: 638.47
• IUPAC Name: [(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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)C1CC[C@]2(C(=O)N3CCN(C)CC3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C5CC[C@]43C)C12
• InChI: InChI=1S/C39H62N2O5/c1-25(2)28-12-17-39(34(44)41-22-20-40(9)21-23-41)19-18-37(7)29(33(28)39)10-11-31-35(5)15-14-32(46-27(4)43)36(6,24-45-26(3)42)30(35)13-16-38(31,37)8/h28-33H,1,10-24H2,2-9H3/t28?,29?,30?,31?,32-,33?,35-,36-,37+,38+,39-/m0/s1
• InChIKey: SIKDQLDFIAJTKI-HSOYHNSMSA-N
• XLogP: 6.89
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.93
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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 56651248) is [(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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)C1CC[C@]2(C(=O)N3CCN(C)CC3)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C5CC[C@]43C)C12.

What is the InChIKey of [(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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 SIKDQLDFIAJTKI-HSOYHNSMSA-N. The full InChI is InChI=1S/C39H62N2O5/c1-25(2)28-12-17-39(34(44)41-22-20-40(9)21-23-41)19-18-37(7)29(33(28)39)10-11-31-35(5)15-14-32(46-27(4)43)36(6,24-45-26(3)42)30(35)13-16-38(31,37)8/h28-33H,1,10-24H2,2-9H3/t28?,29?,30?,31?,32-,33?,35-,36-,37+,38+,39-/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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 638.93 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,8R,9S,11aR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(4-methylpiperazine-1-carbonyl)-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 56651248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).