(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione

C29H38O10 — CID 139041295

IUPAC(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione
SMILESCC1=C[C@@H]([C@@H](O)[C@@H](C)[C@@H]2[C@H]3[C@]2(C)CC[C@@]24O[C@]3(O)C(=O)[C@@H]2CC[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32[C@H]4O)OC1=O
InChIInChI=1S/C29H38O10/c1-12-10-15(36-23(12)33)20(31)13(2)19-21-26(19,5)8-9-27-14(22(32)29(21,35)39-27)6-7-16-25(3,4)37-17-11-18(30)38-28(16,17)24(27)34/h10,13-17,19-21,24,31,34-35H,6-9,11H2,1-5H3/t13-,14-,15-,16-,17+,19+,20-,21-,24-,26+,27+,28+,29-/m0/s1
InChIKeyRTIVOSVILUKEDM-AVHZGGSISA-N
MW546.61 g/mol
LogP1.18
Rot. Bonds3

About (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione

(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione (PubChem CID 139041295) has the molecular formula C29H38O10 and a molecular weight of 546.61 g/mol. Its IUPAC name is (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione.

Molecular Properties

Compound Name(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione
PubChem CID139041295
Molecular FormulaC29H38O10
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Name(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione
SMILESCC1=C[C@@H]([C@@H](O)[C@@H](C)[C@@H]2[C@H]3[C@]2(C)CC[C@@]24O[C@]3(O)C(=O)[C@@H]2CC[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32[C@H]4O)OC1=O
InChIInChI=1S/C29H38O10/c1-12-10-15(36-23(12)33)20(31)13(2)19-21-26(19,5)8-9-27-14(22(32)29(21,35)39-27)6-7-16-25(3,4)37-17-11-18(30)38-28(16,17)24(27)34/h10,13-17,19-21,24,31,34-35H,6-9,11H2,1-5H3/t13-,14-,15-,16-,17+,19+,20-,21-,24-,26+,27+,28+,29-/m0/s1
InChIKeyRTIVOSVILUKEDM-AVHZGGSISA-N
XLogP1.18
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione with MolForge

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Related Compounds

[(1S,2S)-2-[(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-9,9,18-trimethyl-5,14-dioxo-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosan-17-yl]-1-(4-methyl-5-oxo-2H-furan-2-yl)propyl] acetate
CID 16681611
(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione;methanol;dihydrate
CID 139037628
(1R,2S,3S,6R,7R,10S,13R,15S,16S,17R,18R)-2,6,15-trihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione
CID 46872939
12,15-dihydroxy-9,9,18,20-tetramethyl-17-(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 73068287
(1S,3R,7R,10S,12R,13R,15S,16R,17R,18R,20S)-12,15,17,18-tetrahydroxy-9,9,18,20-tetramethyl-17-[(2S)-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 46918831
1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione
CID 163136114
3-[7-hydroxy-6-methyl-7-(4-methyl-5-oxo-2H-furan-2-yl)hepta-3,5-dien-2-ylidene]-3a,6,6,9a-tetramethyl-4,5,5a,8,9,9b-hexahydro-1H-cyclopenta[a]naphthalene-2,7-dione
CID 163111202
[(1S,3R,7R,10S,12R,13R,14S,15S,17R,18R,19R,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-12-yl] acetate
CID 102325009
ethyl (2Z,4E,6R)-6-[(1S,3R,7R,10S,13S,17S,18R)-1-hydroxy-9,9,18-trimethyl-5,16-dioxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-17-yl]-2-methylhepta-2,4-dienoate
CID 134953348
(2R)-2-[(S)-hydroxy(phenyl)methyl]-4-methyl-2H-furan-5-one
CID 134943158
[(1R,2S,4S,6R,7S,8S,10R,11S,13S,15R,19R,22S,24R)-11,13-dihydroxy-7,21,21-trimethyl-8-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-17-oxo-3,9,16,20-tetraoxaheptacyclo[11.11.0.02,4.02,10.06,10.015,19.015,22]tetracosan-24-yl] (Z)-2-methylbut-2-enoate
CID 162921154
[(1R,4S,6R,7R,10R,14S,17R)-6,10,15,15-tetramethyl-7-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,19-dioxo-16,20-dioxatetracyclo[12.6.0.01,17.06,10]icosan-4-yl] acetate
CID 11455751

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione?
The IUPAC name of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione (CID 139041295) is (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione.
What is the SMILES notation for (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione?
The canonical SMILES for (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione is CC1=C[C@@H]([C@@H](O)[C@@H](C)[C@@H]2[C@H]3[C@]2(C)CC[C@@]24O[C@]3(O)C(=O)[C@@H]2CC[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32[C@H]4O)OC1=O.
What is the InChIKey of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione?
The InChIKey is RTIVOSVILUKEDM-AVHZGGSISA-N. The full InChI is InChI=1S/C29H38O10/c1-12-10-15(36-23(12)33)20(31)13(2)19-21-26(19,5)8-9-27-14(22(32)29(21,35)39-27)6-7-16-25(3,4)37-17-11-18(30)38-28(16,17)24(27)34/h10,13-17,19-21,24,31,34-35H,6-9,11H2,1-5H3/t13-,14-,15-,16-,17+,19+,20-,21-,24-,26+,27+,28+,29-/m0/s1.
What are the key properties of (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione?
(1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione has a molecular weight of 546.61 g/mol, XLogP of 1.18, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,7R,10S,13R,15S,16S,17R,18R)-2,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8,21-trioxahexacyclo[13.5.1.01,13.03,7.03,10.016,18]henicosane-5,14-dione is sourced from PubChem (CID 139041295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).