1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone

C37H64O3Si — CID 59471490

About 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone

1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone (PubChem CID 59471490) has the molecular formula C37H64O3Si and a molecular weight of 585.00 g/mol. Its IUPAC name is 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone
• PubChem CID: 59471490
• Molecular Formula: C37H64O3Si
• Molecular Weight: 585.00 g/mol
• Exact Mass: 584.46
• IUPAC Name: 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone
• SMILES: C=C(C)C1CC[C@]2(C(C)=O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5CC[C@]43C)C12
• InChI: InChI=1S/C37H64O3Si/c1-24(2)26-15-20-37(25(3)39)22-21-35(9)27(31(26)37)13-14-29-33(7)18-17-30(40-41(11,12)32(4,5)6)34(8,23-38)28(33)16-19-36(29,35)10/h26-31,38H,1,13-23H2,2-12H3/t26?,27?,28?,29?,30-,31?,33-,34-,35+,36+,37+/m0/s1
• InChIKey: FTRLZIBFXWWYKK-HXBVAGJMSA-N
• XLogP: 9.60
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.00
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone?

The IUPAC name of 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone (CID 59471490) is 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone.

What is the SMILES notation for 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone?

The canonical SMILES for 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone is C=C(C)C1CC[C@]2(C(C)=O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(CO)C5CC[C@]43C)C12.

What is the InChIKey of 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone?

The InChIKey is FTRLZIBFXWWYKK-HXBVAGJMSA-N. The full InChI is InChI=1S/C37H64O3Si/c1-24(2)26-15-20-37(25(3)39)22-21-35(9)27(31(26)37)13-14-29-33(7)18-17-30(40-41(11,12)32(4,5)6)34(8,23-38)28(33)16-19-36(29,35)10/h26-31,38H,1,13-23H2,2-12H3/t26?,27?,28?,29?,30-,31?,33-,34-,35+,36+,37+/m0/s1.

What are the key properties of 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone?

1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone has a molecular weight of 585.00 g/mol, XLogP of 9.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3aS,5aR,5bR,8R,9S,11aR)-9-[tert-butyl(dimethyl)silyl]oxy-8-(hydroxymethyl)-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-3a-yl]ethanone is sourced from PubChem (CID 59471490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).