(1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione

C29H36O10 — CID 46188198

IUPAC(1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione
SMILESCC1=C/C(=C/[C@H](C)C(=O)[C@]2(C)CC(=O)O[C@@H]3[C@H]4CC[C@@H]5[C@@]6(C[C@@]4(O)C[C@@H]32)OC(=O)C[C@H]6O[C@@]5(C)CO)OC1=O
InChIInChI=1S/C29H36O10/c1-14(7-16-8-15(2)25(34)36-16)24(33)26(3)11-22(32)37-23-17-5-6-19-27(4,13-30)38-20-9-21(31)39-29(19,20)12-28(17,35)10-18(23)26/h7-8,14,17-20,23,30,35H,5-6,9-13H2,1-4H3/b16-7-/t14-,17+,18-,19-,20+,23+,26+,27-,28-,29+/m0/s1
InChIKeyHODNQANMGOWBRL-SSAZNBGUSA-N
MW544.60 g/mol
LogP1.90
Rot. Bonds4

About (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione

(1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione (PubChem CID 46188198) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione.

Molecular Properties

Compound Name(1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione
PubChem CID46188198
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name(1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione
SMILESCC1=C/C(=C/[C@H](C)C(=O)[C@]2(C)CC(=O)O[C@@H]3[C@H]4CC[C@@H]5[C@@]6(C[C@@]4(O)C[C@@H]32)OC(=O)C[C@H]6O[C@@]5(C)CO)OC1=O
InChIInChI=1S/C29H36O10/c1-14(7-16-8-15(2)25(34)36-16)24(33)26(3)11-22(32)37-23-17-5-6-19-27(4,13-30)38-20-9-21(31)39-29(19,20)12-28(17,35)10-18(23)26/h7-8,14,17-20,23,30,35H,5-6,9-13H2,1-4H3/b16-7-/t14-,17+,18-,19-,20+,23+,26+,27-,28-,29+/m0/s1
InChIKeyHODNQANMGOWBRL-SSAZNBGUSA-N
XLogP1.90
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione?
The IUPAC name of (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione (CID 46188198) is (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione.
What is the SMILES notation for (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione?
The canonical SMILES for (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione is CC1=C/C(=C/[C@H](C)C(=O)[C@]2(C)CC(=O)O[C@@H]3[C@H]4CC[C@@H]5[C@@]6(C[C@@]4(O)C[C@@H]32)OC(=O)C[C@H]6O[C@@]5(C)CO)OC1=O.
What is the InChIKey of (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione?
The InChIKey is HODNQANMGOWBRL-SSAZNBGUSA-N. The full InChI is InChI=1S/C29H36O10/c1-14(7-16-8-15(2)25(34)36-16)24(33)26(3)11-22(32)37-23-17-5-6-19-27(4,13-30)38-20-9-21(31)39-29(19,20)12-28(17,35)10-18(23)26/h7-8,14,17-20,23,30,35H,5-6,9-13H2,1-4H3/b16-7-/t14-,17+,18-,19-,20+,23+,26+,27-,28-,29+/m0/s1.
What are the key properties of (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione?
(1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione has a molecular weight of 544.60 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,9R,10S,13R,14S,18R,19R)-1-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2S,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,15-trioxapentacyclo[11.7.0.03,7.03,10.014,19]icosane-5,16-dione is sourced from PubChem (CID 46188198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).