[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate

C29H48O9 — CID 163075438

IUPAC[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@]2(C)CCC[C@]3(C)[C@@H]2CC[C@@]24C[C@@H](CC[C@H]23)[C@@](O)(CO)C4)O[C@@H]1COC(C)=O
InChIInChI=1S/C29H48O9/c1-17(31)36-13-19-24(35-4)22(32)23(33)25(38-19)37-16-26(2)9-5-10-27(3)20(26)8-11-28-12-18(6-7-21(27)28)29(34,14-28)15-30/h18-25,30,32-34H,5-16H2,1-4H3/t18-,19-,20-,21+,22-,23-,24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyBXCVQVUHONZMRU-QALXXMHYSA-N
MW540.69 g/mol
LogP2.16
Rot. Bonds7

About [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate (PubChem CID 163075438) has the molecular formula C29H48O9 and a molecular weight of 540.69 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate
PubChem CID163075438
Molecular FormulaC29H48O9
Molecular Weight540.69 g/mol
Exact Mass540.33
IUPAC Name[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@]2(C)CCC[C@]3(C)[C@@H]2CC[C@@]24C[C@@H](CC[C@H]23)[C@@](O)(CO)C4)O[C@@H]1COC(C)=O
InChIInChI=1S/C29H48O9/c1-17(31)36-13-19-24(35-4)22(32)23(33)25(38-19)37-16-26(2)9-5-10-27(3)20(26)8-11-28-12-18(6-7-21(27)28)29(34,14-28)15-30/h18-25,30,32-34H,5-16H2,1-4H3/t18-,19-,20-,21+,22-,23-,24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyBXCVQVUHONZMRU-QALXXMHYSA-N
XLogP2.16
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[[(1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 102023185
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102023187
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9S,10R,13R,14S)-14-(acetyloxymethyl)-14-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 102501426
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (5S,9S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23786434
[(1S,4S,5R,9S,10R,13R,14S)-5,14-dihydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71605363
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
(1R,4R,9R,10S,13S,14S)-14-hydroxy-5,5,9-trimethyl-14-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 21155666
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate (CID 163075438) is [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate is CO[C@H]1[C@H](O)[C@@H](O)[C@H](OC[C@]2(C)CCC[C@]3(C)[C@@H]2CC[C@@]24C[C@@H](CC[C@H]23)[C@@](O)(CO)C4)O[C@@H]1COC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate?
The InChIKey is BXCVQVUHONZMRU-QALXXMHYSA-N. The full InChI is InChI=1S/C29H48O9/c1-17(31)36-13-19-24(35-4)22(32)23(33)25(38-19)37-16-26(2)9-5-10-27(3)20(26)8-11-28-12-18(6-7-21(27)28)29(34,14-28)15-30/h18-25,30,32-34H,5-16H2,1-4H3/t18-,19-,20-,21+,22-,23-,24-,25-,26+,27-,28+,29+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate has a molecular weight of 540.69 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-3-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 163075438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).