(4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid

C38H62O18 — CID 134276453

IUPAC(4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid
SMILESC=C1CC2CCC3[C@@](CC)(CCC[C@@]3(C)C(=O)O)[C@@H]2CCC1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C38H62O18/c1-4-38-11-5-10-37(3,36(49)50)23(38)9-6-17-12-16(2)19(8-7-18(17)38)51-35-32(56-34-30(48)28(46)25(43)21(14-40)53-34)31(26(44)22(15-41)54-35)55-33-29(47)27(45)24(42)20(13-39)52-33/h17-35,39-48H,2,4-15H2,1,3H3,(H,49,50)/t17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37-,38+/m1/s1
InChIKeyWRRLRSRVCFZVDH-MPRJNRTHSA-N
MW806.90 g/mol
LogP-2.13
Rot. Bonds11

About (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid

(4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid (PubChem CID 134276453) has the molecular formula C38H62O18 and a molecular weight of 806.90 g/mol. Its IUPAC name is (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid.

Molecular Properties

Compound Name(4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid
PubChem CID134276453
Molecular FormulaC38H62O18
Molecular Weight806.90 g/mol
Exact Mass806.39
IUPAC Name(4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid
SMILESC=C1CC2CCC3[C@@](CC)(CCC[C@@]3(C)C(=O)O)[C@@H]2CCC1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C38H62O18/c1-4-38-11-5-10-37(3,36(49)50)23(38)9-6-17-12-16(2)19(8-7-18(17)38)51-35-32(56-34-30(48)28(46)25(43)21(14-40)53-34)31(26(44)22(15-41)54-35)55-33-29(47)27(45)24(42)20(13-39)52-33/h17-35,39-48H,2,4-15H2,1,3H3,(H,49,50)/t17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37-,38+/m1/s1
InChIKeyWRRLRSRVCFZVDH-MPRJNRTHSA-N
XLogP-2.13
TPSA294.98 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500806.90
LogP ≤ 5-2.13
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid with MolForge

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Related Compounds

[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4R,11aR,11bS)-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate
CID 126575205
[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-9-[3,5-dihydroxy-6-(hydroxymethyl)-4-[(6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate
CID 126575172
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 155224066
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aS,4bR)-6-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4a-dimethyl-7-methylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 155224005
(4R,6aR,9R,11aR,11bS)-9-[4-hydroperoxy-5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,6a,9,11b-tetramethyl-8-methylidene-1,2,3,4a,5,6,7,10,11,11a-decahydrocyclohepta[a]naphthalene-4-carboxylic acid
CID 155088411
[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate
CID 130291756
13-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 59562052
[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (1R,2S,6R,15S)-2,6,15-trimethyl-12-methylidenetricyclo[8.4.1.02,7]pentadecane-6-carboxylate
CID 135223925
(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90807103
(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3082008
[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl] (1R,2S,6R,7S,11S)-2,6-dimethyl-12-methylidenetricyclo[9.3.2.02,7]hexadecane-6-carboxylate
CID 139351537
[1-(1,3-dihydroxybutan-2-yloxy)-2,2-dihydroxyethyl] (4R,11aR,11bS)-9-[1-(1,3-dihydroxybutan-2-yloxy)-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyoxan-2-yl)oxyethoxy]-4,11b-dimethyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylate
CID 131991854

Frequently Asked Questions

What is the IUPAC name of (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid?
The IUPAC name of (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid (CID 134276453) is (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid.
What is the SMILES notation for (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid?
The canonical SMILES for (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid is C=C1CC2CCC3[C@@](CC)(CCC[C@@]3(C)C(=O)O)[C@@H]2CCC1OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid?
The InChIKey is WRRLRSRVCFZVDH-MPRJNRTHSA-N. The full InChI is InChI=1S/C38H62O18/c1-4-38-11-5-10-37(3,36(49)50)23(38)9-6-17-12-16(2)19(8-7-18(17)38)51-35-32(56-34-30(48)28(46)25(43)21(14-40)53-34)31(26(44)22(15-41)54-35)55-33-29(47)27(45)24(42)20(13-39)52-33/h17-35,39-48H,2,4-15H2,1,3H3,(H,49,50)/t17?,18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35?,37-,38+/m1/s1.
What are the key properties of (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid?
(4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid has a molecular weight of 806.90 g/mol, XLogP of -2.13, 11 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,11aR,11bS)-11b-ethyl-9-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-methyl-8-methylidene-1,2,3,4a,5,6,6a,7,9,10,11,11a-dodecahydrocyclohepta[a]naphthalene-4-carboxylic acid is sourced from PubChem (CID 134276453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).