(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one

C44H83NO6Si — CID 57138424

About (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one (PubChem CID 57138424) has the molecular formula C44H83NO6Si and a molecular weight of 750.23 g/mol. Its IUPAC name is (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one.

Molecular Properties

• Compound Name: (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
• PubChem CID: 57138424
• Molecular Formula: C44H83NO6Si
• Molecular Weight: 750.23 g/mol
• Exact Mass: 749.60
• IUPAC Name: (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
• SMILES: C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OCCCCCCCCCCCCCCCCN(C)C)[C@@]2(C)O1
• InChI: InChI=1S/C44H83NO6Si/c1-14-41(7)33-34(46)44(48)42(8)35(50-52(12,13)39(2,3)4)29-30-40(5,6)37(42)36(47)38(43(44,9)51-41)49-32-28-26-24-22-20-18-16-15-17-19-21-23-25-27-31-45(10)11/h14,35-38,47-48H,1,15-33H2,2-13H3/t35-,36-,37-,38-,41-,42-,43+,44-/m0/s1
• InChIKey: OYQVCDRCICHIDQ-FIJRZWNMSA-N
• XLogP: 10.03
• TPSA: 88.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.23
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?

The IUPAC name of (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one (CID 57138424) is (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one.

What is the SMILES notation for (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?

The canonical SMILES for (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one is C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OCCCCCCCCCCCCCCCCN(C)C)[C@@]2(C)O1.

What is the InChIKey of (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?

The InChIKey is OYQVCDRCICHIDQ-FIJRZWNMSA-N. The full InChI is InChI=1S/C44H83NO6Si/c1-14-41(7)33-34(46)44(48)42(8)35(50-52(12,13)39(2,3)4)29-30-40(5,6)37(42)36(47)38(43(44,9)51-41)49-32-28-26-24-22-20-18-16-15-17-19-21-23-25-27-31-45(10)11/h14,35-38,47-48H,1,15-33H2,2-13H3/t35-,36-,37-,38-,41-,42-,43+,44-/m0/s1.

What are the key properties of (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one?

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one has a molecular weight of 750.23 g/mol, XLogP of 10.03, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10-[tert-butyl(dimethyl)silyl]oxy-5-[16-(dimethylamino)hexadecoxy]-3-ethenyl-6,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 57138424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).