[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate

C51H77NO5Si — CID 134832623

IUPAC[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc5ccccc5)NC(=O)OCc5ccccc5)CCC4(C)C3CCC21C
InChIInChI=1S/C51H77NO5Si/c1-35(2)18-17-19-36(3)42-26-27-43-41-25-24-39-33-40(28-30-50(39,7)44(41)29-31-51(42,43)8)56-47(53)46(57-58(9,10)49(4,5)6)45(32-37-20-13-11-14-21-37)52-48(54)55-34-38-22-15-12-16-23-38/h11-16,20-24,35-36,40-46H,17-19,25-34H2,1-10H3,(H,52,54)/t36-,40?,41?,42?,43?,44?,45-,46+,50?,51?/m1/s1
InChIKeyZQLCYPWSTDZTQL-VEKIQZQOSA-N
MW812.27 g/mol
LogP12.87
Rot. Bonds15

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

[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 134832623) has the molecular formula C51H77NO5Si and a molecular weight of 812.27 g/mol. Its IUPAC name is [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Name[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID134832623
Molecular FormulaC51H77NO5Si
Molecular Weight812.27 g/mol
Exact Mass811.56
IUPAC Name[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc5ccccc5)NC(=O)OCc5ccccc5)CCC4(C)C3CCC21C
InChIInChI=1S/C51H77NO5Si/c1-35(2)18-17-19-36(3)42-26-27-43-41-25-24-39-33-40(28-30-50(39,7)44(41)29-31-51(42,43)8)56-47(53)46(57-58(9,10)49(4,5)6)45(32-37-20-13-11-14-21-37)52-48(54)55-34-38-22-15-12-16-23-38/h11-16,20-24,35-36,40-46H,17-19,25-34H2,1-10H3,(H,52,54)/t36-,40?,41?,42?,43?,44?,45-,46+,50?,51?/m1/s1
InChIKeyZQLCYPWSTDZTQL-VEKIQZQOSA-N
XLogP12.87
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.27
LogP ≤ 512.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate (CID 134832623) is [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is CC(C)CCC[C@@H](C)C1CCC2C3CC=C4CC(OC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](Cc5ccccc5)NC(=O)OCc5ccccc5)CCC4(C)C3CCC21C.
What is the InChIKey of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is ZQLCYPWSTDZTQL-VEKIQZQOSA-N. The full InChI is InChI=1S/C51H77NO5Si/c1-35(2)18-17-19-36(3)42-26-27-43-41-25-24-39-33-40(28-30-50(39,7)44(41)29-31-51(42,43)8)56-47(53)46(57-58(9,10)49(4,5)6)45(32-37-20-13-11-14-21-37)52-48(54)55-34-38-22-15-12-16-23-38/h11-16,20-24,35-36,40-46H,17-19,25-34H2,1-10H3,(H,52,54)/t36-,40?,41?,42?,43?,44?,45-,46+,50?,51?/m1/s1.
What are the key properties of [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate?
[10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 812.27 g/mol, XLogP of 12.87, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2S,3R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenyl-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 134832623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).