methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate

C37H53N3O15 — CID 125032262

IUPACmethyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](OC/C(=N\NC(N)=O)[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C37H53N3O15/c1-17(41)51-22-10-12-35(5)21(14-22)8-9-23-24-11-13-37(48,36(24,6)15-25(45)27(23)35)26(39-40-34(38)47)16-50-33-31(54-20(4)44)29(53-19(3)43)28(52-18(2)42)30(55-33)32(46)49-7/h21-24,27-31,33,48H,8-16H2,1-7H3,(H3,38,40,47)/b39-26+/t21-,22-,23+,24-,27-,28-,29-,30-,31+,33+,35+,36-,37+/m1/s1
InChIKeyWDPJVXWWYXEXGH-DLXNOBDQSA-N
MW779.84 g/mol
LogP1.60
Rot. Bonds10

About methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate

methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate (PubChem CID 125032262) has the molecular formula C37H53N3O15 and a molecular weight of 779.84 g/mol. Its IUPAC name is methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate
PubChem CID125032262
Molecular FormulaC37H53N3O15
Molecular Weight779.84 g/mol
Exact Mass779.35
IUPAC Namemethyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@H](OC/C(=N\NC(N)=O)[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C37H53N3O15/c1-17(41)51-22-10-12-35(5)21(14-22)8-9-23-24-11-13-37(48,36(24,6)15-25(45)27(23)35)26(39-40-34(38)47)16-50-33-31(54-20(4)44)29(53-19(3)43)28(52-18(2)42)30(55-33)32(46)49-7/h21-24,27-31,33,48H,8-16H2,1-7H3,(H3,38,40,47)/b39-26+/t21-,22-,23+,24-,27-,28-,29-,30-,31+,33+,35+,36-,37+/m1/s1
InChIKeyWDPJVXWWYXEXGH-DLXNOBDQSA-N
XLogP1.60
TPSA254.74 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.84
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[2-[(3R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate
CID 45044631
methyl 3,4,5-triacetyloxy-6-[2-(carbamoylhydrazinylidene)-2-[10,13-dimethyl-11-oxo-3-(3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl)oxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]oxane-2-carboxylate
CID 5095808
[2-[(3S,5S,8S,9S,10S,13S,14S,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 86278123
[(3R,5S,8S,9R,10S,13R,14R,17S)-17-acetyl-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029735
[(3R,5R,8S,9S,10R,13S,14S,17R)-17-acetyl-17-bromo-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125034451
[(3R,5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-11-oxo-17-(2-trityloxyacetyl)-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 45257340
methyl (3S,5S,8R,9R,10S,13R,14R,17R)-3-acetyloxy-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 124915136
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CID 102323459
methyl 3,15-diacetyloxy-14-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 3512487
[(2R,4aS,4bS,6aR,7S,10aR,10bS,12aR)-7-ethynyl-7-hydroxy-4a,6a-dimethyl-5-oxo-1,2,3,4,4b,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-yl] acetate
CID 94905551
methyl (2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,8R,9S,10R,13S,14R,17R)-17-(2-acetyloxyacetyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
CID 125032005
methyl (2R,3aR,5S,6S,7S,7aR)-6,7-diacetyloxy-2-[[(3R,5R,8R,9S,10R,13S,14S,17S)-17-(2-acetyloxyacetyl)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 125031445

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate (CID 125032262) is methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate is COC(=O)[C@@H]1O[C@H](OC/C(=N\NC(N)=O)[C@@]2(O)CC[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4C(=O)C[C@]32C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate?
The InChIKey is WDPJVXWWYXEXGH-DLXNOBDQSA-N. The full InChI is InChI=1S/C37H53N3O15/c1-17(41)51-22-10-12-35(5)21(14-22)8-9-23-24-11-13-37(48,36(24,6)15-25(45)27(23)35)26(39-40-34(38)47)16-50-33-31(54-20(4)44)29(53-19(3)43)28(52-18(2)42)30(55-33)32(46)49-7/h21-24,27-31,33,48H,8-16H2,1-7H3,(H3,38,40,47)/b39-26+/t21-,22-,23+,24-,27-,28-,29-,30-,31+,33+,35+,36-,37+/m1/s1.
What are the key properties of methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate?
methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate has a molecular weight of 779.84 g/mol, XLogP of 1.60, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(2E)-2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-acetyloxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(carbamoylhydrazinylidene)ethoxy]oxane-2-carboxylate is sourced from PubChem (CID 125032262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).