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

C36H50O14 — CID 125031445

IUPACmethyl (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
SMILESCOC(=O)[C@H]1O[C@@H]2O[C@](C)(O[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]5[C@@H]6CC[C@H](C(=O)COC(C)=O)[C@@]6(C)CC(=O)[C@@H]54)C3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H50O14/c1-17(37)44-16-26(41)24-11-10-23-22-9-8-20-14-21(12-13-34(20,4)27(22)25(40)15-35(23,24)5)48-36(6)49-31-29(46-19(3)39)28(45-18(2)38)30(32(42)43-7)47-33(31)50-36/h20-24,27-31,33H,8-16H2,1-7H3/t20-,21-,22-,23+,24-,27-,28+,29+,30+,31-,33-,34-,35+,36-/m1/s1
InChIKeyOJZTVUNGRZHGHO-USTDRMMISA-N
MW706.78 g/mol
LogP3.19
Rot. Bonds8

About 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

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 (PubChem CID 125031445) has the molecular formula C36H50O14 and a molecular weight of 706.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID125031445
Molecular FormulaC36H50O14
Molecular Weight706.78 g/mol
Exact Mass706.32
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H]1O[C@@H]2O[C@](C)(O[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]5[C@@H]6CC[C@H](C(=O)COC(C)=O)[C@@]6(C)CC(=O)[C@@H]54)C3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C36H50O14/c1-17(37)44-16-26(41)24-11-10-23-22-9-8-20-14-21(12-13-34(20,4)27(22)25(40)15-35(23,24)5)48-36(6)49-31-29(46-19(3)39)28(45-18(2)38)30(32(42)43-7)47-33(31)50-36/h20-24,27-31,33H,8-16H2,1-7H3/t20-,21-,22-,23+,24-,27-,28+,29+,30+,31-,33-,34-,35+,36-/m1/s1
InChIKeyOJZTVUNGRZHGHO-USTDRMMISA-N
XLogP3.19
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.78
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[2-[(3R,5S,8S,9R,10S,13S,14R,17R)-3-hydroxy-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-oxoethyl] acetate
CID 124514936
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 (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
[(3R,5S,8S,9R,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125035090
[(3R,5R,8R,9R,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124897186
[(3R,5S,8S,9S,10S,13S,14S,17S)-17-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99566860
methyl (2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[2-[(3R,5R,8S,9S,10S,13R,14R,17R)-3-hydroxy-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-oxoethoxy]oxane-2-carboxylate
CID 125030111
methyl 3,4,5-trihydroxy-6-[2-(3-hydroxy-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-oxoethoxy]oxane-2-carboxylate
CID 4644589
[2-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 99571723
[2-[(3R,5S,8R,9S,10S,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125029952

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H]1O[C@@H]2O[C@](C)(O[C@@H]3CC[C@]4(C)[C@H](CC[C@@H]5[C@@H]6CC[C@H](C(=O)COC(C)=O)[C@@]6(C)CC(=O)[C@@H]54)C3)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 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?
The InChIKey is OJZTVUNGRZHGHO-USTDRMMISA-N. The full InChI is InChI=1S/C36H50O14/c1-17(37)44-16-26(41)24-11-10-23-22-9-8-20-14-21(12-13-34(20,4)27(22)25(40)15-35(23,24)5)48-36(6)49-31-29(46-19(3)39)28(45-18(2)38)30(32(42)43-7)47-33(31)50-36/h20-24,27-31,33H,8-16H2,1-7H3/t20-,21-,22-,23+,24-,27-,28+,29+,30+,31-,33-,34-,35+,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 706.78 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125031445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).