(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione

C29H36O10 — CID 11706586

IUPAC(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-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]7C[C@H](O)[C@H]4C(=O)[C@@](O)(O5)[C@@H]23)OC1=O
InChIInChI=1S/C29H36O10/c1-12-8-15(36-24(12)34)19-13(2)22(32)26(5)6-7-27-11-28-16(25(3,4)37-17(28)10-18(31)38-28)9-14(30)20(27)23(33)29(35,39-27)21(19)26/h8,13-17,19-21,30,35H,6-7,9-11H2,1-5H3/t13-,14-,15-,16-,17+,19+,20-,21-,26-,27-,28+,29-/m0/s1
InChIKeyZGKJDYYLPOZZOD-UUWJGRONSA-N
MW544.60 g/mol
LogP1.39
Rot. Bonds1

About (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione

(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione (PubChem CID 11706586) has the molecular formula C29H36O10 and a molecular weight of 544.60 g/mol. Its IUPAC name is (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione.

Molecular Properties

Compound Name(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione
PubChem CID11706586
Molecular FormulaC29H36O10
Molecular Weight544.60 g/mol
Exact Mass544.23
IUPAC Name(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-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]7C[C@H](O)[C@H]4C(=O)[C@@](O)(O5)[C@@H]23)OC1=O
InChIInChI=1S/C29H36O10/c1-12-8-15(36-24(12)34)19-13(2)22(32)26(5)6-7-27-11-28-16(25(3,4)37-17(28)10-18(31)38-28)9-14(30)20(27)23(33)29(35,39-27)21(19)26/h8,13-17,19-21,30,35H,6-7,9-11H2,1-5H3/t13-,14-,15-,16-,17+,19+,20-,21-,26-,27-,28+,29-/m0/s1
InChIKeyZGKJDYYLPOZZOD-UUWJGRONSA-N
XLogP1.39
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.60
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione?
The IUPAC name of (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione (CID 11706586) is (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione.
What is the SMILES notation for (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione?
The canonical SMILES for (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-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]7C[C@H](O)[C@H]4C(=O)[C@@](O)(O5)[C@@H]23)OC1=O.
What is the InChIKey of (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione?
The InChIKey is ZGKJDYYLPOZZOD-UUWJGRONSA-N. The full InChI is InChI=1S/C29H36O10/c1-12-8-15(36-24(12)34)19-13(2)22(32)26(5)6-7-27-11-28-16(25(3,4)37-17(28)10-18(31)38-28)9-14(30)20(27)23(33)29(35,39-27)21(19)26/h8,13-17,19-21,30,35H,6-7,9-11H2,1-5H3/t13-,14-,15-,16-,17+,19+,20-,21-,26-,27-,28+,29-/m0/s1.
What are the key properties of (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione?
(1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione has a molecular weight of 544.60 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7R,10S,12S,13R,15S,16S,17S,18S,20S)-12,15-dihydroxy-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]tricosane-5,14,19-trione is sourced from PubChem (CID 11706586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).