(15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C69H102N2O37S4-2 — CID 160731620

IUPAC(15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3C4(C)CC(O[C@@H]5O[C@@H](COC(=O)CCC(=O)NCN)[C@@H](OSOO[O-])[C@H](OSOO[O-])C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O.C=C1C2CCC3C4(C)CC(O[C@@H]5O[C@@H](COC(=O)CCC(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O
InChIInChI=1S/C35H54N2O18S2.C34H50O19S2/c1-17(2)11-27(40)49-30-29(51-57-55-53-45)28(50-56-54-52-44)23(15-46-26(39)8-7-25(38)37-16-36)48-33(30)47-20-12-21(32(42)43)22-9-10-35-13-19(18(3)31(35)41)5-6-24(35)34(22,4)14-20;1-16(2)11-26(38)51-29-28(53-55(45,46)47)27(52-54(42,43)44)22(15-48-25(37)8-7-24(35)36)50-32(29)49-19-12-20(31(40)41)21-9-10-34-13-18(17(3)30(34)39)5-6-23(34)33(21,4)14-19/h17,19-24,28-31,33,41,44-45H,3,5-16,36H2,1-2,4H3,(H,37,38)(H,42,43);16,18-23,27-30,32,39H,3,5-15H2,1-2,4H3,(H,35,36)(H,40,41)(H,42,43,44)(H,45,46,47)/p-2/t19?,20?,21?,22?,23-,24?,28+,29-,30?,31-,33+,34?,35?;18?,19?,20?,21?,22-,23?,27+,28-,29?,30-,32+,33?,34?/m00/s1
InChIKeyRUKOMJKOSGOFPN-ZUSMDLFZSA-L
MW1679.82 g/mol
LogP3.08
Rot. Bonds35

About (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 160731620) has the molecular formula C69H102N2O37S4-2 and a molecular weight of 1679.82 g/mol. Its IUPAC name is (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID160731620
Molecular FormulaC69H102N2O37S4-2
Molecular Weight1679.82 g/mol
Exact Mass1678.51
IUPAC Name(15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C2CCC3C4(C)CC(O[C@@H]5O[C@@H](COC(=O)CCC(=O)NCN)[C@@H](OSOO[O-])[C@H](OSOO[O-])C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O.C=C1C2CCC3C4(C)CC(O[C@@H]5O[C@@H](COC(=O)CCC(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O
InChIInChI=1S/C35H54N2O18S2.C34H50O19S2/c1-17(2)11-27(40)49-30-29(51-57-55-53-45)28(50-56-54-52-44)23(15-46-26(39)8-7-25(38)37-16-36)48-33(30)47-20-12-21(32(42)43)22-9-10-35-13-19(18(3)31(35)41)5-6-24(35)34(22,4)14-20;1-16(2)11-26(38)51-29-28(53-55(45,46)47)27(52-54(42,43)44)22(15-48-25(37)8-7-24(35)36)50-32(29)49-19-12-20(31(40)41)21-9-10-34-13-18(17(3)30(34)39)5-6-23(34)33(21,4)14-19/h17,19-24,28-31,33,41,44-45H,3,5-16,36H2,1-2,4H3,(H,37,38)(H,42,43);16,18-23,27-30,32,39H,3,5-15H2,1-2,4H3,(H,35,36)(H,40,41)(H,42,43,44)(H,45,46,47)/p-2/t19?,20?,21?,22?,23-,24?,28+,29-,30?,31-,33+,34?,35?;18?,19?,20?,21?,22-,23?,27+,28-,29?,30-,32+,33?,34?/m00/s1
InChIKeyRUKOMJKOSGOFPN-ZUSMDLFZSA-L
XLogP3.08
TPSA578.30 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds35
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001679.82
LogP ≤ 53.08
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 127256187
(1R,4R,5R,7R,9R,10S,15S)-15-hydroxy-7-[6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 6602448
(1S,4S,5R,7R,9S,10R,13S,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23619477
Atractyloside sodium salt(RG)
CID 156594364
(15S)-15-hydroxy-9-methyl-7-[(2R,4R,5R,6S)-3-(3-methylbutanoyloxy)-6-[(4-methylphenyl)sulfonyloxymethyl]-4,5-disulfooxyoxan-2-yl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 90791671
(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[4-(4-hydroxy-3-methylphenyl)butanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 10191291
(15S)-15-hydroxy-7-[(5R,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-bis(trioxidanylsulfanyloxy)oxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91401188
[(2R,3R,4R,5R,6R)-2-[[(1R,4R,5R,7R,9S,10S,15S)-5-carboxy-15-hydroxy-9-methyl-14-methylidene-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxyoxan-4-yl] sulfate
CID 171156796
(15S)-7-[(2S,4S,5R,6R)-6-(aminomethyl)-5-hydroperoxysulfonyl-3-(3-methylbutanoyloxy)-4-sulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 59993955
dipotassium;(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-5-sulfonatooxy-4-sulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 101297590
7-[(4S)-6-ethyl-4,5-dimethyl-3-(3-methylbutanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 90840685
(1R,4R,5R,7R,9R,10S,13R,15R)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-[3-(4-hydroxyphenyl)propanoyloxymethyl]-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9,14-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 10169908

Frequently Asked Questions

What is the IUPAC name of (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 160731620) is (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C2CCC3C4(C)CC(O[C@@H]5O[C@@H](COC(=O)CCC(=O)NCN)[C@@H](OSOO[O-])[C@H](OSOO[O-])C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O.C=C1C2CCC3C4(C)CC(O[C@@H]5O[C@@H](COC(=O)CCC(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)C4CCC3(C2)[C@H]1O.
What is the InChIKey of (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is RUKOMJKOSGOFPN-ZUSMDLFZSA-L. The full InChI is InChI=1S/C35H54N2O18S2.C34H50O19S2/c1-17(2)11-27(40)49-30-29(51-57-55-53-45)28(50-56-54-52-44)23(15-46-26(39)8-7-25(38)37-16-36)48-33(30)47-20-12-21(32(42)43)22-9-10-35-13-19(18(3)31(35)41)5-6-24(35)34(22,4)14-20;1-16(2)11-26(38)51-29-28(53-55(45,46)47)27(52-54(42,43)44)22(15-48-25(37)8-7-24(35)36)50-32(29)49-19-12-20(31(40)41)21-9-10-34-13-18(17(3)30(34)39)5-6-23(34)33(21,4)14-19/h17,19-24,28-31,33,41,44-45H,3,5-16,36H2,1-2,4H3,(H,37,38)(H,42,43);16,18-23,27-30,32,39H,3,5-15H2,1-2,4H3,(H,35,36)(H,40,41)(H,42,43,44)(H,45,46,47)/p-2/t19?,20?,21?,22?,23-,24?,28+,29-,30?,31-,33+,34?,35?;18?,19?,20?,21?,22-,23?,27+,28-,29?,30-,32+,33?,34?/m00/s1.
What are the key properties of (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 1679.82 g/mol, XLogP of 3.08, 35 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-7-[(2R,4R,5R,6S)-6-[[4-(aminomethylamino)-4-oxobutanoyl]oxymethyl]-3-(3-methylbutanoyloxy)-4,5-bis(oxidoperoxysulfanyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;(15S)-7-[(2R,4R,5R,6S)-6-(3-carboxypropanoyloxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 160731620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).