[(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C72H110O25 — CID 167581847

IUPAC[(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@@]23CCC4[C@](C)(C(=O)O[C@@H]5OC(COC(C)=O)[C@@H](C)[C@H](C)C5O[C@@H]5OC[C@@H](C)[C@H](C)C5OC(C)=O)CCC[C@@]4(C)[C@@H]2CCC1(O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](O[C@@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)C1O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1OC(C)=O)C3
InChIInChI=1S/C72H110O25/c1-34-28-85-63(58(36(34)3)86-48(15)77)94-61-42(9)39(6)53(31-83-46(13)75)91-66(61)96-68(80)70(19)24-20-23-69(18)55(70)21-25-71-27-35(2)72(33-71,26-22-56(69)71)97-67-62(95-65-60(88-50(17)79)41(8)38(5)52(90-65)30-82-45(12)74)57(43(10)54(92-67)32-84-47(14)76)93-64-59(87-49(16)78)40(7)37(4)51(89-64)29-81-44(11)73/h34,36-43,51-67H,2,20-33H2,1,3-19H3/t34-,36+,37+,38+,39+,40+,41+,42+,43-,51?,52?,53?,54?,55?,56+,57+,58?,59?,60?,61?,62?,63+,64+,65+,66+,67+,69-,70-,71-,72?/m1/s1
InChIKeyUASXSXMHSJSUAC-HCYGYCDLSA-N
MW1375.65 g/mol
LogP8.82
Rot. Bonds21

About [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

[(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 167581847) has the molecular formula C72H110O25 and a molecular weight of 1375.65 g/mol. Its IUPAC name is [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Name[(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID167581847
Molecular FormulaC72H110O25
Molecular Weight1375.65 g/mol
Exact Mass1374.73
IUPAC Name[(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESC=C1C[C@@]23CCC4[C@](C)(C(=O)O[C@@H]5OC(COC(C)=O)[C@@H](C)[C@H](C)C5O[C@@H]5OC[C@@H](C)[C@H](C)C5OC(C)=O)CCC[C@@]4(C)[C@@H]2CCC1(O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](O[C@@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)C1O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1OC(C)=O)C3
InChIInChI=1S/C72H110O25/c1-34-28-85-63(58(36(34)3)86-48(15)77)94-61-42(9)39(6)53(31-83-46(13)75)91-66(61)96-68(80)70(19)24-20-23-69(18)55(70)21-25-71-27-35(2)72(33-71,26-22-56(69)71)97-67-62(95-65-60(88-50(17)79)41(8)38(5)52(90-65)30-82-45(12)74)57(43(10)54(92-67)32-84-47(14)76)93-64-59(87-49(16)78)40(7)37(4)51(89-64)29-81-44(11)73/h34,36-43,51-67H,2,20-33H2,1,3-19H3/t34-,36+,37+,38+,39+,40+,41+,42+,43-,51?,52?,53?,54?,55?,56+,57+,58?,59?,60?,61?,62?,63+,64+,65+,66+,67+,69-,70-,71-,72?/m1/s1
InChIKeyUASXSXMHSJSUAC-HCYGYCDLSA-N
XLogP8.82
TPSA293.47 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001375.65
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 167581847) is [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is C=C1C[C@@]23CCC4[C@](C)(C(=O)O[C@@H]5OC(COC(C)=O)[C@@H](C)[C@H](C)C5O[C@@H]5OC[C@@H](C)[C@H](C)C5OC(C)=O)CCC[C@@]4(C)[C@@H]2CCC1(O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](O[C@@H]2OC(COC(C)=O)[C@@H](C)[C@H](C)C2OC(C)=O)C1O[C@@H]1OC(COC(C)=O)[C@@H](C)[C@H](C)C1OC(C)=O)C3.
What is the InChIKey of [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is UASXSXMHSJSUAC-HCYGYCDLSA-N. The full InChI is InChI=1S/C72H110O25/c1-34-28-85-63(58(36(34)3)86-48(15)77)94-61-42(9)39(6)53(31-83-46(13)75)91-66(61)96-68(80)70(19)24-20-23-69(18)55(70)21-25-71-27-35(2)72(33-71,26-22-56(69)71)97-67-62(95-65-60(88-50(17)79)41(8)38(5)52(90-65)30-82-45(12)74)57(43(10)54(92-67)32-84-47(14)76)93-64-59(87-49(16)78)40(7)37(4)51(89-64)29-81-44(11)73/h34,36-43,51-67H,2,20-33H2,1,3-19H3/t34-,36+,37+,38+,39+,40+,41+,42+,43-,51?,52?,53?,54?,55?,56+,57+,58?,59?,60?,61?,62?,63+,64+,65+,66+,67+,69-,70-,71-,72?/m1/s1.
What are the key properties of [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
[(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 1375.65 g/mol, XLogP of 8.82, 21 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-3-[(2S,4S,5S)-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl] (1R,5R,9S,10R)-13-[(2S,4S,5R)-3,4-bis[[(2S,4S,5S)-3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy]-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 167581847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).