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

C35H55NO5 — CID 118066236

About [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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 118066236) has the molecular formula C35H55NO5 and a molecular weight of 569.83 g/mol. Its IUPAC name is [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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: 118066236
• Molecular Formula: C35H55NO5
• Molecular Weight: 569.83 g/mol
• Exact Mass: 569.41
• IUPAC Name: [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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)NC)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C35H55NO5/c1-21(2)24-12-17-35(30(39)36-9)19-18-33(7)25(29(24)35)10-11-27-31(5)15-14-28(41-23(4)38)32(6,20-40-22(3)37)26(31)13-16-34(27,33)8/h24-29H,1,10-20H2,2-9H3,(H,36,39)/t24-,25?,26+,27+,28-,29+,31-,32-,33+,34+,35-/m0/s1
• InChIKey: RYSYGUFRZCFPSS-WNPXXKQDSA-N
• XLogP: 6.86
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.83
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,7aR,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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 118066236) is [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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)NC)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](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,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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 RYSYGUFRZCFPSS-WNPXXKQDSA-N. The full InChI is InChI=1S/C35H55NO5/c1-21(2)24-12-17-35(30(39)36-9)19-18-33(7)25(29(24)35)10-11-27-31(5)15-14-28(41-23(4)38)32(6,20-40-22(3)37)26(31)13-16-34(27,33)8/h24-29H,1,10-20H2,2-9H3,(H,36,39)/t24-,25?,26+,27+,28-,29+,31-,32-,33+,34+,35-/m0/s1.

What are the key properties of [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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 569.83 g/mol, XLogP of 6.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13bR)-9-acetyloxy-5a,5b,8,11a-tetramethyl-3a-(methylcarbamoyl)-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 118066236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).