(1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one

C28H38O9 — CID 154791068

IUPAC(1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one
SMILESCC1=C(C)C(=O)OC([C@]2(C)OC(O)[C@@]34CC[C@H]5[C@@H](CC(O)[C@@]6(O)CC=CC(=O)[C@]56C)[C@](O)(CC[C@H]23)O4)C1
InChIInChI=1S/C28H38O9/c1-14-12-21(35-22(31)15(14)2)25(4)18-8-11-28(34)17-13-20(30)27(33)9-5-6-19(29)24(27,3)16(17)7-10-26(18,37-28)23(32)36-25/h5-6,16-18,20-21,23,30,32-34H,7-13H2,1-4H3/t16-,17+,18+,20?,21?,23?,24-,25+,26+,27-,28-/m0/s1
InChIKeyIMULXTBMUIFZIR-AHWLLKESSA-N
MW518.60 g/mol
LogP1.66
Rot. Bonds1

About (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one

(1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one (PubChem CID 154791068) has the molecular formula C28H38O9 and a molecular weight of 518.60 g/mol. Its IUPAC name is (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one.

Molecular Properties

Compound Name(1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one
PubChem CID154791068
Molecular FormulaC28H38O9
Molecular Weight518.60 g/mol
Exact Mass518.25
IUPAC Name(1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one
SMILESCC1=C(C)C(=O)OC([C@]2(C)OC(O)[C@@]34CC[C@H]5[C@@H](CC(O)[C@@]6(O)CC=CC(=O)[C@]56C)[C@](O)(CC[C@H]23)O4)C1
InChIInChI=1S/C28H38O9/c1-14-12-21(35-22(31)15(14)2)25(4)18-8-11-28(34)17-13-20(30)27(33)9-5-6-19(29)24(27,3)16(17)7-10-26(18,37-28)23(32)36-25/h5-6,16-18,20-21,23,30,32-34H,7-13H2,1-4H3/t16-,17+,18+,20?,21?,23?,24-,25+,26+,27-,28-/m0/s1
InChIKeyIMULXTBMUIFZIR-AHWLLKESSA-N
XLogP1.66
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one with MolForge

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Related Compounds

(2R)-2-[(1S)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14R,15S,17S)-5,6,14,15,17-pentahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 10553985
(1S,2R,5R,6R,9S,12S,13R,18S,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-ene-8,14-dione
CID 163070009
(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
2-[(1R)-1-[(2S,4S,5S,10R,14S,15S)-5,15-dihydroxy-10,14-dimethyl-9-oxo-15-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-enyl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 143096772
[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate
CID 134139542
(2R,7S,9R,15S,16S)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-15-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 89409052
(2R)-4,5-dimethyl-2-[(1S)-1-[(5R,6S,7R,8S,9S,10R,12S,13R,14S,17R)-5,6,7,12-tetrahydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
CID 10814866
[(5R,6R,8S,9S,10R,13R,14S,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6-dihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate
CID 11844624
(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 163061407
(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,10R,14R)-15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
CID 146159231
15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-10,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
CID 592382

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one?
The IUPAC name of (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one (CID 154791068) is (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one.
What is the SMILES notation for (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one?
The canonical SMILES for (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one is CC1=C(C)C(=O)OC([C@]2(C)OC(O)[C@@]34CC[C@H]5[C@@H](CC(O)[C@@]6(O)CC=CC(=O)[C@]56C)[C@](O)(CC[C@H]23)O4)C1.
What is the InChIKey of (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one?
The InChIKey is IMULXTBMUIFZIR-AHWLLKESSA-N. The full InChI is InChI=1S/C28H38O9/c1-14-12-21(35-22(31)15(14)2)25(4)18-8-11-28(34)17-13-20(30)27(33)9-5-6-19(29)24(27,3)16(17)7-10-26(18,37-28)23(32)36-25/h5-6,16-18,20-21,23,30,32-34H,7-13H2,1-4H3/t16-,17+,18+,20?,21?,23?,24-,25+,26+,27-,28-/m0/s1.
What are the key properties of (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one?
(1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one has a molecular weight of 518.60 g/mol, XLogP of 1.66, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,10R,13R,14S,17R,18R)-18-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-10,11,14,20-tetrahydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicos-7-en-6-one is sourced from PubChem (CID 154791068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).