(1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione

C29H34O9 — CID 11598937

IUPAC(1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione
SMILESCC1=C[C@@H]([C@H]2[C@H](C)C(=O)[C@@]3(C)CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7CC=C4C(=O)[C@@](O)(O5)[C@@H]23)OC1=O
InChIInChI=1S/C29H34O9/c1-13-10-16(35-24(13)33)20-14(2)22(31)26(5)8-9-27-12-28-17(25(3,4)36-18(28)11-19(30)37-28)7-6-15(27)23(32)29(34,38-27)21(20)26/h6,10,14,16-18,20-21,34H,7-9,11-12H2,1-5H3/t14-,16-,17-,18+,20+,21-,26-,27-,28+,29-/m0/s1
InChIKeyVLKJPGBRNPVIQC-OTFBPMOZSA-N
MW526.58 g/mol
LogP2.34
Rot. Bonds1

About (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione

(1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione (PubChem CID 11598937) has the molecular formula C29H34O9 and a molecular weight of 526.58 g/mol. Its IUPAC name is (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione.

Molecular Properties

Compound Name(1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione
PubChem CID11598937
Molecular FormulaC29H34O9
Molecular Weight526.58 g/mol
Exact Mass526.22
IUPAC Name(1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione
SMILESCC1=C[C@@H]([C@H]2[C@H](C)C(=O)[C@@]3(C)CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7CC=C4C(=O)[C@@](O)(O5)[C@@H]23)OC1=O
InChIInChI=1S/C29H34O9/c1-13-10-16(35-24(13)33)20-14(2)22(31)26(5)8-9-27-12-28-17(25(3,4)36-18(28)11-19(30)37-28)7-6-15(27)23(32)29(34,38-27)21(20)26/h6,10,14,16-18,20-21,34H,7-9,11-12H2,1-5H3/t14-,16-,17-,18+,20+,21-,26-,27-,28+,29-/m0/s1
InChIKeyVLKJPGBRNPVIQC-OTFBPMOZSA-N
XLogP2.34
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione?
The IUPAC name of (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione (CID 11598937) is (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione.
What is the SMILES notation for (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione?
The canonical SMILES for (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione is CC1=C[C@@H]([C@H]2[C@H](C)C(=O)[C@@]3(C)CC[C@]45C[C@]67OC(=O)C[C@H]6OC(C)(C)[C@@H]7CC=C4C(=O)[C@@](O)(O5)[C@@H]23)OC1=O.
What is the InChIKey of (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione?
The InChIKey is VLKJPGBRNPVIQC-OTFBPMOZSA-N. The full InChI is InChI=1S/C29H34O9/c1-13-10-16(35-24(13)33)20-14(2)22(31)26(5)8-9-27-12-28-17(25(3,4)36-18(28)11-19(30)37-28)7-6-15(27)23(32)29(34,38-27)21(20)26/h6,10,14,16-18,20-21,34H,7-9,11-12H2,1-5H3/t14-,16-,17-,18+,20+,21-,26-,27-,28+,29-/m0/s1.
What are the key properties of (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione?
(1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione has a molecular weight of 526.58 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10S,15S,16S,17S,18S,20S)-15-hydroxy-9,9,18,20-tetramethyl-17-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,23-trioxahexacyclo[13.7.1.01,13.03,7.03,10.016,20]tricos-12-ene-5,14,19-trione is sourced from PubChem (CID 11598937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).