(1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione

C28H40O7 — CID 162958333

IUPAC(1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
SMILESCO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C(=O)C[C@H]6[C@H](C)O[C@@H](C(=O)[C@@H]43)[C@]65C)C2)O[C@H](C)[C@@H]1O
InChIInChI=1S/C28H40O7/c1-13-18-11-19(29)22-17-7-6-15-10-16(35-21-12-20(32-5)24(30)14(2)33-21)8-9-27(15,3)23(17)25(31)26(34-13)28(18,22)4/h6,13-14,16-18,20-24,26,30H,7-12H2,1-5H3/t13-,14+,16-,17-,18-,20+,21-,22+,23+,24-,26-,27-,28+/m0/s1
InChIKeyWOLJVUSLKTUJMB-BKUFVCQSSA-N
MW488.62 g/mol
LogP3.22
Rot. Bonds3

About (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione

(1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione (PubChem CID 162958333) has the molecular formula C28H40O7 and a molecular weight of 488.62 g/mol. Its IUPAC name is (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione.

Molecular Properties

Compound Name(1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
PubChem CID162958333
Molecular FormulaC28H40O7
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name(1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
SMILESCO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C(=O)C[C@H]6[C@H](C)O[C@@H](C(=O)[C@@H]43)[C@]65C)C2)O[C@H](C)[C@@H]1O
InChIInChI=1S/C28H40O7/c1-13-18-11-19(29)22-17-7-6-15-10-16(35-21-12-20(32-5)24(30)14(2)33-21)8-9-27(15,3)23(17)25(31)26(34-13)28(18,22)4/h6,13-14,16-18,20-24,26,30H,7-12H2,1-5H3/t13-,14+,16-,17-,18-,20+,21-,22+,23+,24-,26-,27-,28+/m0/s1
InChIKeyWOLJVUSLKTUJMB-BKUFVCQSSA-N
XLogP3.22
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione with MolForge

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Related Compounds

(1R,2S,7R,8S,10R,11S,13R,15S,16R,19R)-8-hydroxy-7-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
CID 162942458
(1R,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
CID 162972681
(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-hydroxy-7-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione
CID 10908516
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4R,6S)-6-[[(1R,2S,6R,7S,10R,11S,13R,15R,16R,19R)-6-acetyloxy-10,15,19-trimethyl-12,18-dioxo-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-en-7-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 11094131
[17-acetyl-14-hydroxy-3-[5-[5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
CID 85229758
[17-acetyl-14,17-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 163034962
(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-12,14,17-triol
CID 162890041
[17-acetyl-14-hydroxy-3-[(2R,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-[(2S,4R,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] 2-methylbut-2-enoate
CID 91416903
[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-14,17-dihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4R,5S,6S)-5-[(2S,4S,5R,6R)-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
CID 10772577
2-hydroxy-7-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,17-dimethyl-16,21-dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]henicos-4-en-15-one
CID 3565848
1-[3-(5-amino-4-methoxy-6-methyloxan-2-yl)oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 85209979
17-(1-hydroxyethyl)-3-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-8,11,12,14-tetrol
CID 162913445

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione?
The IUPAC name of (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione (CID 162958333) is (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione.
What is the SMILES notation for (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione?
The canonical SMILES for (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione is CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C(=O)C[C@H]6[C@H](C)O[C@@H](C(=O)[C@@H]43)[C@]65C)C2)O[C@H](C)[C@@H]1O.
What is the InChIKey of (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione?
The InChIKey is WOLJVUSLKTUJMB-BKUFVCQSSA-N. The full InChI is InChI=1S/C28H40O7/c1-13-18-11-19(29)22-17-7-6-15-10-16(35-21-12-20(32-5)24(30)14(2)33-21)8-9-27(15,3)23(17)25(31)26(34-13)28(18,22)4/h6,13-14,16-18,20-24,26,30H,7-12H2,1-5H3/t13-,14+,16-,17-,18-,20+,21-,22+,23+,24-,26-,27-,28+/m0/s1.
What are the key properties of (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione?
(1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione has a molecular weight of 488.62 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,10R,11S,13R,15S,16R,19R)-7-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,15,19-trimethyl-14-oxapentacyclo[11.5.1.02,11.05,10.016,19]nonadec-4-ene-12,18-dione is sourced from PubChem (CID 162958333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).