benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C73H96O11Si — CID 54390436

IUPACbenzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@@H](CCC(=O)OCc1ccccc1)[C@H]1CCC2C3C(OC(=O)COC4OC(COCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)C4OCc4ccccc4)CC4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C73H96O11Si/c1-51(34-37-64(74)77-45-53-26-16-10-17-27-53)59-35-36-60-66-61(39-41-73(59,60)6)72(5)40-38-58(84-85(7,8)71(2,3)4)42-57(72)43-62(66)82-65(75)50-81-70-69(80-48-56-32-22-13-23-33-56)68(79-47-55-30-20-12-21-31-55)67(78-46-54-28-18-11-19-29-54)63(83-70)49-76-44-52-24-14-9-15-25-52/h9-33,51,57-63,66-70H,34-50H2,1-8H3/t51-,57?,58?,59+,60?,61?,62?,63?,66?,67?,68?,69?,70?,72-,73+/m0/s1
InChIKeyVGGBEQIWJRUDIH-BJWVHTDHSA-N
MW1177.65 g/mol
LogP15.43
Rot. Bonds25

About benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 54390436) has the molecular formula C73H96O11Si and a molecular weight of 1177.65 g/mol. Its IUPAC name is benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Namebenzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID54390436
Molecular FormulaC73H96O11Si
Molecular Weight1177.65 g/mol
Exact Mass1176.67
IUPAC Namebenzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@@H](CCC(=O)OCc1ccccc1)[C@H]1CCC2C3C(OC(=O)COC4OC(COCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)C4OCc4ccccc4)CC4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C73H96O11Si/c1-51(34-37-64(74)77-45-53-26-16-10-17-27-53)59-35-36-60-66-61(39-41-73(59,60)6)72(5)40-38-58(84-85(7,8)71(2,3)4)42-57(72)43-62(66)82-65(75)50-81-70-69(80-48-56-32-22-13-23-33-56)68(79-47-55-30-20-12-21-31-55)67(78-46-54-28-18-11-19-29-54)63(83-70)49-76-44-52-24-14-9-15-25-52/h9-33,51,57-63,66-70H,34-50H2,1-8H3/t51-,57?,58?,59+,60?,61?,62?,63?,66?,67?,68?,69?,70?,72-,73+/m0/s1
InChIKeyVGGBEQIWJRUDIH-BJWVHTDHSA-N
XLogP15.43
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001177.65
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 54390436) is benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@@H](CCC(=O)OCc1ccccc1)[C@H]1CCC2C3C(OC(=O)COC4OC(COCc5ccccc5)C(OCc5ccccc5)C(OCc5ccccc5)C4OCc4ccccc4)CC4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is VGGBEQIWJRUDIH-BJWVHTDHSA-N. The full InChI is InChI=1S/C73H96O11Si/c1-51(34-37-64(74)77-45-53-26-16-10-17-27-53)59-35-36-60-66-61(39-41-73(59,60)6)72(5)40-38-58(84-85(7,8)71(2,3)4)42-57(72)43-62(66)82-65(75)50-81-70-69(80-48-56-32-22-13-23-33-56)68(79-47-55-30-20-12-21-31-55)67(78-46-54-28-18-11-19-29-54)63(83-70)49-76-44-52-24-14-9-15-25-52/h9-33,51,57-63,66-70H,34-50H2,1-8H3/t51-,57?,58?,59+,60?,61?,62?,63?,66?,67?,68?,69?,70?,72-,73+/m0/s1.
What are the key properties of benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 1177.65 g/mol, XLogP of 15.43, 25 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-4-[(10S,13R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-[2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyacetyl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 54390436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).