[(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate

C37H64O6Si — CID 57067477

About [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate

[(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate (PubChem CID 57067477) has the molecular formula C37H64O6Si and a molecular weight of 633.00 g/mol. Its IUPAC name is [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate
• PubChem CID: 57067477
• Molecular Formula: C37H64O6Si
• Molecular Weight: 633.00 g/mol
• Exact Mass: 632.45
• IUPAC Name: [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate
• SMILES: COCOC(C)(C)CC=C[C@](C)(COC(=O)O)[C@H]1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C37H64O6Si/c1-33(2,3)44(10,11)43-27-17-21-36(7)26(23-27)13-14-28-29-15-16-31(37(29,8)22-18-30(28)36)35(6,24-41-32(38)39)20-12-19-34(4,5)42-25-40-9/h12-13,20,27-31H,14-19,21-25H2,1-11H3,(H,38,39)/t27?,28?,29?,30?,31-,35-,36+,37+/m1/s1
• InChIKey: LYKRMQPREUGDKU-XOZTUJGISA-N
• XLogP: 10.00
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.00
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate?

The IUPAC name of [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate (CID 57067477) is [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate.

What is the SMILES notation for [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate?

The canonical SMILES for [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate is COCOC(C)(C)CC=C[C@](C)(COC(=O)O)[C@H]1CCC2C3CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate?

The InChIKey is LYKRMQPREUGDKU-XOZTUJGISA-N. The full InChI is InChI=1S/C37H64O6Si/c1-33(2,3)44(10,11)43-27-17-21-36(7)26(23-27)13-14-28-29-15-16-31(37(29,8)22-18-30(28)36)35(6,24-41-32(38)39)20-12-19-34(4,5)42-25-40-9/h12-13,20,27-31H,14-19,21-25H2,1-11H3,(H,38,39)/t27?,28?,29?,30?,31-,35-,36+,37+/m1/s1.

What are the key properties of [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate?

[(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate has a molecular weight of 633.00 g/mol, XLogP of 10.00, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(10R,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-(methoxymethoxy)-2,6-dimethylhept-3-enyl] hydrogen carbonate is sourced from PubChem (CID 57067477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).