(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

C28H34O6 — CID 163070009

IUPAC(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
SMILESCC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@@]34CC[C@H]5[C@H](C[C@H]6O[C@]67CC=CC(=O)[C@]57C)[C@H]3CC[C@@H]24)C1
InChIInChI=1S/C28H34O6/c1-14-12-21(32-23(30)15(14)2)26(4)19-8-7-18-16-13-22-28(33-22)10-5-6-20(29)25(28,3)17(16)9-11-27(18,19)24(31)34-26/h5-6,16-19,21-22H,7-13H2,1-4H3/t16-,17-,18+,19-,21+,22+,25-,26+,27-,28+/m0/s1
InChIKeyMPKGUEFNXPRBLR-YWGPJMLVSA-N
MW466.57 g/mol
LogP4.07
Rot. Bonds1

About (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

(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 (PubChem CID 163070009) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163070009
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name(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
SMILESCC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@@]34CC[C@H]5[C@H](C[C@H]6O[C@]67CC=CC(=O)[C@]57C)[C@H]3CC[C@@H]24)C1
InChIInChI=1S/C28H34O6/c1-14-12-21(32-23(30)15(14)2)26(4)19-8-7-18-16-13-22-28(33-22)10-5-6-20(29)25(28,3)17(16)9-11-27(18,19)24(31)34-26/h5-6,16-19,21-22H,7-13H2,1-4H3/t16-,17-,18+,19-,21+,22+,25-,26+,27-,28+/m0/s1
InChIKeyMPKGUEFNXPRBLR-YWGPJMLVSA-N
XLogP4.07
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[(1R,2S,5S,6R,9R,12S,13R,17S,18S,20R)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-6,13-dimethyl-8,14-dioxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate
CID 10839799
(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
(6R,9R,13R,17S)-6-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-17-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CID 11754279
[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-15-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
CID 163028823
[(1S,2R,7S,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 11844626
[15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-14-yl] acetate
CID 85136124
(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
(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
(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
[(1S,2R,7S,9R,11R,12S,13S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12-hydroxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-13-yl] acetate
CID 155552191
[(1S,2R,7R,9S,11R,12R,15S,16R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-12,15-dihydroxy-2-methyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-16-yl]methyl acetate
CID 164620664
(1R,2R,7S,9R,11S,12R,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione
CID 162882388

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@@]34CC[C@H]5[C@H](C[C@H]6O[C@]67CC=CC(=O)[C@]57C)[C@H]3CC[C@@H]24)C1.
What is the InChIKey of (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?
The InChIKey is MPKGUEFNXPRBLR-YWGPJMLVSA-N. The full InChI is InChI=1S/C28H34O6/c1-14-12-21(32-23(30)15(14)2)26(4)19-8-7-18-16-13-22-28(33-22)10-5-6-20(29)25(28,3)17(16)9-11-27(18,19)24(31)34-26/h5-6,16-19,21-22H,7-13H2,1-4H3/t16-,17-,18+,19-,21+,22+,25-,26+,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 466.57 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163070009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).