[(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

C49H79N3O10 — CID 160668398

IUPAC[(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
SMILESCC[C@H]1O[C@H](O[C@@](C)(CCCN[C@@H](Cc2cnc[nH]2)C(=O)CO)C2CC[C@]3(C)[C@@H]2C(OC(C)=O)CC2[C@@]4(C)CC[C@H](C)C(C)(C)C4CC[C@]23C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C49H79N3O10/c1-13-37-42(59-31(5)55)29(3)43(60-32(6)56)44(61-37)62-49(12,18-14-22-51-35(36(57)26-53)23-33-25-50-27-52-33)34-16-20-48(11)41(34)38(58-30(4)54)24-40-46(9)19-15-28(2)45(7,8)39(46)17-21-47(40,48)10/h25,27-29,34-35,37-44,51,53H,13-24,26H2,1-12H3,(H,50,52)/t28-,29-,34?,35-,37+,38?,39?,40?,41-,42-,43+,44+,46-,47+,48+,49-/m0/s1
InChIKeyRMPOIVBJROXDHJ-DQSHQSSHSA-N
MW870.18 g/mol
LogP7.52
Rot. Bonds16

About [(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

[(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 (PubChem CID 160668398) has the molecular formula C49H79N3O10 and a molecular weight of 870.18 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID160668398
Molecular FormulaC49H79N3O10
Molecular Weight870.18 g/mol
Exact Mass869.58
IUPAC Name[(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
SMILESCC[C@H]1O[C@H](O[C@@](C)(CCCN[C@@H](Cc2cnc[nH]2)C(=O)CO)C2CC[C@]3(C)[C@@H]2C(OC(C)=O)CC2[C@@]4(C)CC[C@H](C)C(C)(C)C4CC[C@]23C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O
InChIInChI=1S/C49H79N3O10/c1-13-37-42(59-31(5)55)29(3)43(60-32(6)56)44(61-37)62-49(12,18-14-22-51-35(36(57)26-53)23-33-25-50-27-52-33)34-16-20-48(11)41(34)38(58-30(4)54)24-40-46(9)19-15-28(2)45(7,8)39(46)17-21-47(40,48)10/h25,27-29,34-35,37-44,51,53H,13-24,26H2,1-12H3,(H,50,52)/t28-,29-,34?,35-,37+,38?,39?,40?,41-,42-,43+,44+,46-,47+,48+,49-/m0/s1
InChIKeyRMPOIVBJROXDHJ-DQSHQSSHSA-N
XLogP7.52
TPSA175.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.18
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1O[C@H](O[C@@](C)(CCCN[C@@H](Cc2cnc[nH]2)C(=O)CO)C2CC[C@]3(C)[C@@H]2C(OC(C)=O)CC2[C@@]4(C)CC[C@H](C)C(C)(C)C4CC[C@]23C)[C@H](OC(C)=O)[C@@H](C)[C@@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is RMPOIVBJROXDHJ-DQSHQSSHSA-N. The full InChI is InChI=1S/C49H79N3O10/c1-13-37-42(59-31(5)55)29(3)43(60-32(6)56)44(61-37)62-49(12,18-14-22-51-35(36(57)26-53)23-33-25-50-27-52-33)34-16-20-48(11)41(34)38(58-30(4)54)24-40-46(9)19-15-28(2)45(7,8)39(46)17-21-47(40,48)10/h25,27-29,34-35,37-44,51,53H,13-24,26H2,1-12H3,(H,50,52)/t28-,29-,34?,35-,37+,38?,39?,40?,41-,42-,43+,44+,46-,47+,48+,49-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 870.18 g/mol, XLogP of 7.52, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 160668398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).