methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

C44H62O20 — CID 71316486

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)CC[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H62O20/c1-19(45)55-32-34(57-21(3)47)38(59-23(5)49)42(63-36(32)40(51)53-8)61-26-11-13-27-25(18-26)10-12-29-28(27)16-17-44(7)30(29)14-15-31(44)62-43-39(60-24(6)50)35(58-22(4)48)33(56-20(2)46)37(64-43)41(52)54-9/h25-39,42-43H,10-18H2,1-9H3/t25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37-,38+,39+,42+,43+,44-/m0/s1
InChIKeyAHZCEFIYWJEJFO-UEISPYINSA-N
MW910.96 g/mol
LogP2.80
Rot. Bonds12

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate (PubChem CID 71316486) has the molecular formula C44H62O20 and a molecular weight of 910.96 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
PubChem CID71316486
Molecular FormulaC44H62O20
Molecular Weight910.96 g/mol
Exact Mass910.38
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)CC[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C44H62O20/c1-19(45)55-32-34(57-21(3)47)38(59-23(5)49)42(63-36(32)40(51)53-8)61-26-11-13-27-25(18-26)10-12-29-28(27)16-17-44(7)30(29)14-15-31(44)62-43-39(60-24(6)50)35(58-22(4)48)33(56-20(2)46)37(64-43)41(52)54-9/h25-39,42-43H,10-18H2,1-9H3/t25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37-,38+,39+,42+,43+,44-/m0/s1
InChIKeyAHZCEFIYWJEJFO-UEISPYINSA-N
XLogP2.80
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.96
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,3S,4S,5R,6R)-6-[[(3R,5S,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]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
CID 11787487
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 (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-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 10462591
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
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[[(10R,13S)-3,17-diacetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl]oxy]oxane-2-carboxylate
CID 90715599
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080
[(3R,5R,8R,9R,10S,13S,14S,17S)-13-methyl-3-sulfooxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 132938144
methyl (2S,5S)-3,4,5-triacetyloxyoxolane-2-carboxylate
CID 131700717
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
[(3S,5S,8R,9R,10S,13R,14R,17S)-13-methyl-17-[(Z,2S)-6-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 163057479
[(1S,2S,3S,5S,8S,11R,12S,15S,16S)-16-methyl-6-oxo-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-15-yl] acetate
CID 125470846
methyl (2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]oxane-2-carboxylate
CID 162852958

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate (CID 71316486) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@H]3[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@H](O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5OC(C)=O)CC[C@@H]43)C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?
The InChIKey is AHZCEFIYWJEJFO-UEISPYINSA-N. The full InChI is InChI=1S/C44H62O20/c1-19(45)55-32-34(57-21(3)47)38(59-23(5)49)42(63-36(32)40(51)53-8)61-26-11-13-27-25(18-26)10-12-29-28(27)16-17-44(7)30(29)14-15-31(44)62-43-39(60-24(6)50)35(58-22(4)48)33(56-20(2)46)37(64-43)41(52)54-9/h25-39,42-43H,10-18H2,1-9H3/t25-,26-,27-,28+,29+,30-,31+,32-,33-,34-,35-,36-,37-,38+,39+,42+,43+,44-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate has a molecular weight of 910.96 g/mol, XLogP of 2.80, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,5S,8R,9R,10S,13S,14S,17R)-13-methyl-17-[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxycarbonyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylate is sourced from PubChem (CID 71316486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).