(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one

C28H36O7 — CID 16681117

IUPAC(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one
SMILESCC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@@H]2CO)[C@]43C)OC1=O
InChIInChI=1S/C28H36O7/c1-14-15(2)24(31)34-22(14)23-20(13-29)27(32)11-10-18-17-9-8-16-6-5-7-21(30)25(16,3)19(17)12-28(33,35-23)26(18,27)4/h5,7-8,17-20,22-23,29,32-33H,6,9-13H2,1-4H3/t17-,18-,19-,20+,22+,23-,25-,26-,27+,28-/m0/s1
InChIKeyMCUYSKMKOFTKAD-NECSBBFXSA-N
MW484.59 g/mol
LogP2.59
Rot. Bonds2

About (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one

(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one (PubChem CID 16681117) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one.

Molecular Properties

Compound Name(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one
PubChem CID16681117
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one
SMILESCC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@@H]2CO)[C@]43C)OC1=O
InChIInChI=1S/C28H36O7/c1-14-15(2)24(31)34-22(14)23-20(13-29)27(32)11-10-18-17-9-8-16-6-5-7-21(30)25(16,3)19(17)12-28(33,35-23)26(18,27)4/h5,7-8,17-20,22-23,29,32-33H,6,9-13H2,1-4H3/t17-,18-,19-,20+,22+,23-,25-,26-,27+,28-/m0/s1
InChIKeyMCUYSKMKOFTKAD-NECSBBFXSA-N
XLogP2.59
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one with MolForge

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Related Compounds

(4S,5S,10R,13S,15S,16R,17R,20S)-4-chloro-15-(3,4-dimethyl-5-oxo-2H-furan-2-yl)-5,13,17-trihydroxy-10,16,20-trimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icos-7-en-9-one
CID 102468797
(1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CID 163068068
(5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione
CID 10528115
(1R,2R,10R,11S,14R,15R,16R)-15-hydroxy-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
CID 24941992
(1R,4S,5R,13R,14R,17R,18R)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14-hydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-7,10-diene-6,20-dione
CID 23252165
(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
CID 15341415
[(8R,9S,10R,13R,14R,15S,17S)-15-acetyloxy-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 137490857
(1R,4R,5R,8R)-8-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162984083
(1S,4R,5S,8R)-8-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-4-(methoxymethyl)-5-methyl-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162984085
(2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
CID 163094548
(2R)-3,4-dimethyl-2-[(1S,2R,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one
CID 46888730
(2S)-3,4-dimethyl-2-[(1S,2S,4R,11S,13S,15S,16R,17R,20S)-4,9,17-trihydroxy-13-methoxy-16,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-5(10),6,8-trien-15-yl]-2H-furan-5-one
CID 163116583

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one?
The IUPAC name of (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one (CID 16681117) is (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one.
What is the SMILES notation for (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one?
The canonical SMILES for (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one is CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@@H]2CO)[C@]43C)OC1=O.
What is the InChIKey of (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one?
The InChIKey is MCUYSKMKOFTKAD-NECSBBFXSA-N. The full InChI is InChI=1S/C28H36O7/c1-14-15(2)24(31)34-22(14)23-20(13-29)27(32)11-10-18-17-9-8-16-6-5-7-21(30)25(16,3)19(17)12-28(33,35-23)26(18,27)4/h5,7-8,17-20,22-23,29,32-33H,6,9-13H2,1-4H3/t17-,18-,19-,20+,22+,23-,25-,26-,27+,28-/m0/s1.
What are the key properties of (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one?
(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one has a molecular weight of 484.59 g/mol, XLogP of 2.59, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one is sourced from PubChem (CID 16681117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).