methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate

C55H81NO17 — CID 166710481

IUPACmethyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NCCC[C@](C)(O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C1CC[C@]2(C)[C@@H]1C(OC(C)=O)CC1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)C3CC[C@]12C
InChIInChI=1S/C55H81NO17/c1-30(57)66-29-41-46(69-33(4)60)47(70-34(5)61)48(71-35(6)62)50(72-41)73-55(12,22-14-26-56-39(49(64)65-13)27-36-15-17-37(63)18-16-36)38-19-24-54(11)45(38)40(67-31(2)58)28-43-52(9)23-21-44(68-32(3)59)51(7,8)42(52)20-25-53(43,54)10/h15-18,38-48,50,56,63H,14,19-29H2,1-13H3/t38?,39-,40?,41-,42?,43?,44+,45+,46-,47+,48-,50-,52+,53-,54-,55+/m1/s1
InChIKeyDOQUROTZJSONDB-LQDYCBHYSA-N
MW1028.24 g/mol
LogP6.86
Rot. Bonds18

About methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate

methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 166710481) has the molecular formula C55H81NO17 and a molecular weight of 1028.24 g/mol. Its IUPAC name is methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID166710481
Molecular FormulaC55H81NO17
Molecular Weight1028.24 g/mol
Exact Mass1027.55
IUPAC Namemethyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1ccc(O)cc1)NCCC[C@](C)(O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C1CC[C@]2(C)[C@@H]1C(OC(C)=O)CC1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)C3CC[C@]12C
InChIInChI=1S/C55H81NO17/c1-30(57)66-29-41-46(69-33(4)60)47(70-34(5)61)48(71-35(6)62)50(72-41)73-55(12,22-14-26-56-39(49(64)65-13)27-36-15-17-37(63)18-16-36)38-19-24-54(11)45(38)40(67-31(2)58)28-43-52(9)23-21-44(68-32(3)59)51(7,8)42(52)20-25-53(43,54)10/h15-18,38-48,50,56,63H,14,19-29H2,1-13H3/t38?,39-,40?,41-,42?,43?,44+,45+,46-,47+,48-,50-,52+,53-,54-,55+/m1/s1
InChIKeyDOQUROTZJSONDB-LQDYCBHYSA-N
XLogP6.86
TPSA234.82 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.24
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

[(3R,6S)-3,4,5-triacetyloxy-6-[(2S)-2-[(3S,8R,10R,14R)-3-acetyloxy-4,4,8,10,14-pentamethyl-12-oxo-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methyl acetate
CID 163477588
[(3S,8R,10S,13R,14R)-17-[(2S)-2-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-6-ethyl-4-methyloxan-2-yl]oxy-5-[[(2S)-4-hydroxy-1-(1H-imidazol-5-yl)-3-oxobutan-2-yl]amino]pentan-2-yl]-3,4,4,8,10,14-hexamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 160668398
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14081289
[(3R,8R,10R,12R,14R)-12-acetyloxy-17-(2,6-dihydroxy-6-methylhept-4-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91270349
3-[[(5R,8R,9R,10R,13R,14R,17S)-12-acetyloxy-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
CID 102147408
[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 165360443
[(2R,3R,4S,5R,6R)-6-[[(1R,3aS,5aR,5bR,7aR,9R,11aR,13aR,13bR)-3a-(acetyloxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 70070669
[(2R,3S,4S,5R,6R)-6-[(2R,3S,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 101458195
[(14R)-17-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 138756202
[(3S,8R,10R,12R,14R,17S)-12-acetyloxy-4,4,8,10,14-pentamethyl-17-(5-methylhexanoyl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 74767907
(13-acetyloxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydro-1H-picen-3-yl) acetate
CID 538876
methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
CID 10373038

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 166710481) is methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate is COC(=O)[C@@H](Cc1ccc(O)cc1)NCCC[C@](C)(O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)C1CC[C@]2(C)[C@@H]1C(OC(C)=O)CC1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)C3CC[C@]12C.
What is the InChIKey of methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is DOQUROTZJSONDB-LQDYCBHYSA-N. The full InChI is InChI=1S/C55H81NO17/c1-30(57)66-29-41-46(69-33(4)60)47(70-34(5)61)48(71-35(6)62)50(72-41)73-55(12,22-14-26-56-39(49(64)65-13)27-36-15-17-37(63)18-16-36)38-19-24-54(11)45(38)40(67-31(2)58)28-43-52(9)23-21-44(68-32(3)59)51(7,8)42(52)20-25-53(43,54)10/h15-18,38-48,50,56,63H,14,19-29H2,1-13H3/t38?,39-,40?,41-,42?,43?,44+,45+,46-,47+,48-,50-,52+,53-,54-,55+/m1/s1.
What are the key properties of methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate?
methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 1028.24 g/mol, XLogP of 6.86, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(4S)-4-[(3S,8R,10R,13R,14R)-3,12-diacetyloxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 166710481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).