Structure Database (LMSD)

Common Name
Paclitaxel
Systematic Name
Synonyms
LM ID
LMPR0104390001
Formula
C47H51NO14
Exact Mass
Calculate m/z
853.330959
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C20 isoprenoids (diterpenes) [PR0104]
Taxane and Abeotaxane diterpenoids [PR010439]

String Representations

InChiKey (Click to copy)
RCINICONZNJXQF-VAZQATRQSA-N
InChi (Click to copy)
InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38?,40-,45+,46-,47+/m0/s1
SMILES (Click to copy)
C12[C@@](C)([C@H](C[C@H]3OC[C@@]13OC(=O)C)O)C(=O)[C@@H](C1=C([C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)C3=CC=CC=C3)C3C=CC=CC=3)C[C@](O)(C1(C)C)[C@H]2OC(=O)C1C=CC=CC=1)C)OC(=O)C

Other Databases

Wikipedia
Paclitaxel
KEGG ID
C07394
PubChem CID
441276

Calculated Physicochemical Properties

Heavy Atoms 62
Rings 7
Aromatic Rings 3
Rotatable Bonds 14
Van der Waals Molecular Volume 794.26
Topological Polar Surface Area 223.36
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 14
logP 6.31
Molar Refractivity 222.28

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Created at
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Updated at
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