Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0104390001
Common NamePaclitaxel (W)
Systematic Name-
Synonyms-
Exact Mass
853.3310 (neutral)    Calculate m/z:
FormulaC47H51NO14
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC20 isoprenoids (diterpenes) [PR0104]
Class Level 4Taxane and Abeotaxane diterpenoids [PR010439]
PubChem CID441276
KEGG IDC07394
InChIKeyRCINICONZNJXQF-VAZQATRQSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-1
8-12-8-13-19-29)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+/m
0/s1
SMILESC12[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
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms62Rings7Aromatic Rings3Rotatable Bonds14
 van der Waals
Molecular Volume
794.26Topological Polar
Surface Area
223.36Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
14
 logP6.31Molar
Refractivity
222.28