(1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione

C29H36O10 — CID 102347229

IUPAC(1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
SMILESCC1=C/C(=C/[C@@H](C)C(=O)[C@]2(C)CC[C@]3(O)O[C@@]4(C2)C[C@]25OC(=O)C[C@H]2O[C@@](C)(CO)[C@@H]5CC[C@H]4C3=O)OC1=O
InChIInChI=1S/C29H36O10/c1-15(9-17-10-16(2)24(34)36-17)22(32)25(3)7-8-29(35)23(33)18-5-6-19-26(4,14-30)37-20-11-21(31)38-28(19,20)13-27(18,12-25)39-29/h9-10,15,18-20,30,35H,5-8,11-14H2,1-4H3/b17-9-/t15-,18+,19+,20-,25-,26+,27+,28-,29+/m1/s1
InChIKeyAAYXMLIKRQVZRU-JZOHMPNESA-N
MW544.60 g/mol
LogP2.05
Rot. Bonds4

About (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione

(1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione (PubChem CID 102347229) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione.

Molecular Properties

Compound Name(1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
PubChem CID102347229
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name(1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione
SMILESCC1=C/C(=C/[C@@H](C)C(=O)[C@]2(C)CC[C@]3(O)O[C@@]4(C2)C[C@]25OC(=O)C[C@H]2O[C@@](C)(CO)[C@@H]5CC[C@H]4C3=O)OC1=O
InChIInChI=1S/C29H36O10/c1-15(9-17-10-16(2)24(34)36-17)22(32)25(3)7-8-29(35)23(33)18-5-6-19-26(4,14-30)37-20-11-21(31)38-28(19,20)13-27(18,12-25)39-29/h9-10,15,18-20,30,35H,5-8,11-14H2,1-4H3/b17-9-/t15-,18+,19+,20-,25-,26+,27+,28-,29+/m1/s1
InChIKeyAAYXMLIKRQVZRU-JZOHMPNESA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione?
The IUPAC name of (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione (CID 102347229) is (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione.
What is the SMILES notation for (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione?
The canonical SMILES for (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione is CC1=C/C(=C/[C@@H](C)C(=O)[C@]2(C)CC[C@]3(O)O[C@@]4(C2)C[C@]25OC(=O)C[C@H]2O[C@@](C)(CO)[C@@H]5CC[C@H]4C3=O)OC1=O.
What is the InChIKey of (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione?
The InChIKey is AAYXMLIKRQVZRU-JZOHMPNESA-N. The full InChI is InChI=1S/C29H36O10/c1-15(9-17-10-16(2)24(34)36-17)22(32)25(3)7-8-29(35)23(33)18-5-6-19-26(4,14-30)37-20-11-21(31)38-28(19,20)13-27(18,12-25)39-29/h9-10,15,18-20,30,35H,5-8,11-14H2,1-4H3/b17-9-/t15-,18+,19+,20-,25-,26+,27+,28-,29+/m1/s1.
What are the key properties of (1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione?
(1S,3R,7R,9R,10S,13R,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione has a molecular weight of 544.60 g/mol, XLogP of 2.05, 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,15S,18R)-15-hydroxy-9-(hydroxymethyl)-9,18-dimethyl-18-[(2R,3Z)-2-methyl-3-(4-methyl-5-oxofuran-2-ylidene)propanoyl]-4,8,20-trioxapentacyclo[13.4.1.01,13.03,7.03,10]icosane-5,14-dione is sourced from PubChem (CID 102347229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).