[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen

C43H64N2O11 — CID 169192138

IUPAC[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)COC(=O)C(C)(C)OC(=O)CN(C)CCOC(=O)CNC(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.[H][H]
InChIInChI=1S/C43H62N2O11.H2/c1-28(46)32-15-16-33-31-14-13-30-23-41(4,19-20-42(30,5)34(31)17-18-43(32,33)6)56-37(49)27-53-38(50)40(2,3)55-36(48)25-45(7)21-22-52-35(47)24-44-39(51)54-26-29-11-9-8-10-12-29;/h8-12,30-34H,13-27H2,1-7H3,(H,44,51);1H/t30-,31-,32+,33-,34-,41+,42-,43+;/m0./s1
InChIKeyIUHDNKPAIJQHMN-BQWAQZKVSA-N
MW784.99 g/mol
LogP6.05
Rot. Bonds15

About [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen

[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen (PubChem CID 169192138) has the molecular formula C43H64N2O11 and a molecular weight of 784.99 g/mol. Its IUPAC name is [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen.

Molecular Properties

Compound Name[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen
PubChem CID169192138
Molecular FormulaC43H64N2O11
Molecular Weight784.99 g/mol
Exact Mass784.45
IUPAC Name[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)COC(=O)C(C)(C)OC(=O)CN(C)CCOC(=O)CNC(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.[H][H]
InChIInChI=1S/C43H62N2O11.H2/c1-28(46)32-15-16-33-31-14-13-30-23-41(4,19-20-42(30,5)34(31)17-18-43(32,33)6)56-37(49)27-53-38(50)40(2,3)55-36(48)25-45(7)21-22-52-35(47)24-44-39(51)54-26-29-11-9-8-10-12-29;/h8-12,30-34H,13-27H2,1-7H3,(H,44,51);1H/t30-,31-,32+,33-,34-,41+,42-,43+;/m0./s1
InChIKeyIUHDNKPAIJQHMN-BQWAQZKVSA-N
XLogP6.05
TPSA163.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.99
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen with MolForge

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Related Compounds

[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoate
CID 170223961
[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[2-acetyloxyethyl(2-methoxyethyl)amino]acetyl]oxy-2-methylpropanoate
CID 170222602
[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-[2-[acetyl(2-acetyloxyethyl)amino]acetyl]oxy-2-methylpropanoate
CID 169191962
2-[2-(phenylmethoxycarbonylamino)acetyl]oxyacetic acid;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 169192102
benzyl (2S)-1-[2-[[(3R,5S,8R,9S,10S,13S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 170223793
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2-(2-hydroxyethylamino)acetate
CID 176618131
2-[2-[2-[2-methoxyethyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxy-2-methylpropanoyl]oxyacetic acid
CID 169191584
1-[(8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(phenylmethoxymethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 68946835
2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetic acid
CID 169191681
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-benzyl-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 10597607
[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 3-cyclopent-3-en-1-ylpropanoate
CID 156845751
sodium 4-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoate
CID 118110097

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen?
The IUPAC name of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen (CID 169192138) is [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen.
What is the SMILES notation for [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen?
The canonical SMILES for [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen is CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(OC(=O)COC(=O)C(C)(C)OC(=O)CN(C)CCOC(=O)CNC(=O)OCc5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C.[H][H].
What is the InChIKey of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen?
The InChIKey is IUHDNKPAIJQHMN-BQWAQZKVSA-N. The full InChI is InChI=1S/C43H62N2O11.H2/c1-28(46)32-15-16-33-31-14-13-30-23-41(4,19-20-42(30,5)34(31)17-18-43(32,33)6)56-37(49)27-53-38(50)40(2,3)55-36(48)25-45(7)21-22-52-35(47)24-44-39(51)54-26-29-11-9-8-10-12-29;/h8-12,30-34H,13-27H2,1-7H3,(H,44,51);1H/t30-,31-,32+,33-,34-,41+,42-,43+;/m0./s1.
What are the key properties of [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen?
[2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen has a molecular weight of 784.99 g/mol, XLogP of 6.05, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl] 2-methyl-2-[2-[methyl-[2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl]amino]acetyl]oxypropanoate;molecular hydrogen is sourced from PubChem (CID 169192138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).