4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate

C32H43FO11 — CID 170238890

IUPAC4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate
SMILESCC1O[C@H](COC(=O)CCC(=O)O[C@@H]2[C@@]3(C(C)C)C[C@H]3[C@@H]3O[C@@]34[C@@]3(C)CCC5=C(COC5=O)[C@@H]3CO[C@]24C)[C@@H](O)[C@H](O)[C@H]1F
InChIInChI=1S/C32H43FO11/c1-14(2)31-10-18(31)26-32(44-26)29(4)9-8-16-17(11-40-27(16)38)19(29)12-41-30(32,5)28(31)43-22(35)7-6-21(34)39-13-20-24(36)25(37)23(33)15(3)42-20/h14-15,18-20,23-26,28,36-37H,6-13H2,1-5H3/t15?,18-,19-,20+,23-,24+,25+,26-,28-,29-,30+,31+,32+/m0/s1
InChIKeyBKLHLNVKNNKFKQ-UMYAEFRVSA-N
MW622.68 g/mol
LogP1.94
Rot. Bonds7

About 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate

4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate (PubChem CID 170238890) has the molecular formula C32H43FO11 and a molecular weight of 622.68 g/mol. Its IUPAC name is 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate.

Molecular Properties

Compound Name4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate
PubChem CID170238890
Molecular FormulaC32H43FO11
Molecular Weight622.68 g/mol
Exact Mass622.28
IUPAC Name4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate
SMILESCC1O[C@H](COC(=O)CCC(=O)O[C@@H]2[C@@]3(C(C)C)C[C@H]3[C@@H]3O[C@@]34[C@@]3(C)CCC5=C(COC5=O)[C@@H]3CO[C@]24C)[C@@H](O)[C@H](O)[C@H]1F
InChIInChI=1S/C32H43FO11/c1-14(2)31-10-18(31)26-32(44-26)29(4)9-8-16-17(11-40-27(16)38)19(29)12-41-30(32,5)28(31)43-22(35)7-6-21(34)39-13-20-24(36)25(37)23(33)15(3)42-20/h14-15,18-20,23-26,28,36-37H,6-13H2,1-5H3/t15?,18-,19-,20+,23-,24+,25+,26-,28-,29-,30+,31+,32+/m0/s1
InChIKeyBKLHLNVKNNKFKQ-UMYAEFRVSA-N
XLogP1.94
TPSA150.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.68
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate 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

Triptolide
CID 107985
Triptolidenol
CID 3086461
YM 262
CID 6918522
(1S,2S,4S,5R,7R,8S,9S,11S,13R)-8-hydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 73265379
(1S,2S,4S,5S,7R,8R,9S,11S,12S,13R)-8,12,13-trihydroxy-1-methyl-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 10091899
1beta-Hydroxytriptolide
CID 11132555
(1S,2S,4S,5S,7R,8S,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 122695865
(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(2-hydroxyethyl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
CID 122695870
Triptriolide
CID 58636974
14-Epi-triptolide
CID 11111171
4-O-[(1S,2S,4S,5S,7S,8R,9R,11S,13S)-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] 1-O-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] butanedioate
CID 168273359
7-Deoxy-8beta-hydroxytriptolide
CID 9799073

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate?
The IUPAC name of 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate (CID 170238890) is 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate.
What is the SMILES notation for 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate?
The canonical SMILES for 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate is CC1O[C@H](COC(=O)CCC(=O)O[C@@H]2[C@@]3(C(C)C)C[C@H]3[C@@H]3O[C@@]34[C@@]3(C)CCC5=C(COC5=O)[C@@H]3CO[C@]24C)[C@@H](O)[C@H](O)[C@H]1F.
What is the InChIKey of 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate?
The InChIKey is BKLHLNVKNNKFKQ-UMYAEFRVSA-N. The full InChI is InChI=1S/C32H43FO11/c1-14(2)31-10-18(31)26-32(44-26)29(4)9-8-16-17(11-40-27(16)38)19(29)12-41-30(32,5)28(31)43-22(35)7-6-21(34)39-13-20-24(36)25(37)23(33)15(3)42-20/h14-15,18-20,23-26,28,36-37H,6-13H2,1-5H3/t15?,18-,19-,20+,23-,24+,25+,26-,28-,29-,30+,31+,32+/m0/s1.
What are the key properties of 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate?
4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate has a molecular weight of 622.68 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1S,2S,4S,5R,7R,8R,9R,12S)-1,9-dimethyl-16-oxo-7-propan-2-yl-3,10,15-trioxahexacyclo[10.7.0.02,4.02,9.05,7.013,17]nonadec-13(17)-en-8-yl] 1-O-[[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-6-methyloxan-2-yl]methyl] butanedioate is sourced from PubChem (CID 170238890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).