[(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate

C33H60O4Si — CID 10973646

IUPAC[(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate
SMILESCCCC[C@@H](C)[C@@H](CCOC(C)=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]32C)C1=O
InChIInChI=1S/C33H60O4Si/c1-11-12-13-23(2)28(18-21-36-24(3)34)33(8)20-17-29-27(30(33)35)15-14-25-22-26(16-19-32(25,29)7)37-38(9,10)31(4,5)6/h23,25-29H,11-22H2,1-10H3/t23-,25+,26+,27-,28-,29+,32+,33-/m1/s1
InChIKeyQYGQJOGHGOKSRG-DZUDGXDISA-N
MW548.93 g/mol
LogP8.97
Rot. Bonds10

About [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate

[(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate (PubChem CID 10973646) has the molecular formula C33H60O4Si and a molecular weight of 548.93 g/mol. Its IUPAC name is [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate.

Molecular Properties

Compound Name[(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate
PubChem CID10973646
Molecular FormulaC33H60O4Si
Molecular Weight548.93 g/mol
Exact Mass548.43
IUPAC Name[(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate
SMILESCCCC[C@@H](C)[C@@H](CCOC(C)=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]32C)C1=O
InChIInChI=1S/C33H60O4Si/c1-11-12-13-23(2)28(18-21-36-24(3)34)33(8)20-17-29-27(30(33)35)15-14-25-22-26(16-19-32(25,29)7)37-38(9,10)31(4,5)6/h23,25-29H,11-22H2,1-10H3/t23-,25+,26+,27-,28-,29+,32+,33-/m1/s1
InChIKeyQYGQJOGHGOKSRG-DZUDGXDISA-N
XLogP8.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.93
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate?
The IUPAC name of [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate (CID 10973646) is [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate.
What is the SMILES notation for [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate?
The canonical SMILES for [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate is CCCC[C@@H](C)[C@@H](CCOC(C)=O)[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@]32C)C1=O.
What is the InChIKey of [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate?
The InChIKey is QYGQJOGHGOKSRG-DZUDGXDISA-N. The full InChI is InChI=1S/C33H60O4Si/c1-11-12-13-23(2)28(18-21-36-24(3)34)33(8)20-17-29-27(30(33)35)15-14-25-22-26(16-19-32(25,29)7)37-38(9,10)31(4,5)6/h23,25-29H,11-22H2,1-10H3/t23-,25+,26+,27-,28-,29+,32+,33-/m1/s1.
What are the key properties of [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate?
[(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate has a molecular weight of 548.93 g/mol, XLogP of 8.97, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(2R,4aS,4bS,7S,8aS,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b-dimethyl-1-oxo-4,4a,5,6,7,8,8a,9,10,10a-decahydro-3H-phenanthren-2-yl]-4-methyloctyl] acetate is sourced from PubChem (CID 10973646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).