(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one

C30H46O7 — CID 11272352

IUPAC(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
SMILESCO[C@H]1C[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O)/C=C/C(C)=C/CC[C@@H]1O
InChIInChI=1S/C30H46O7/c1-19-10-9-11-25(32)26(34-8)17-27(28-18-35-30(6,7)37-28)36-29(33)23(5)16-21(3)14-20(2)15-22(4)24(31)13-12-19/h10,12-16,22,24-28,31-32H,9,11,17-18H2,1-8H3/b13-12+,19-10+,20-15+,21-14+,23-16+/t22-,24-,25+,26+,27+,28+/m1/s1
InChIKeyVPJVUCIRMWVWMB-KOYOWZAZSA-N
MW518.69 g/mol
LogP4.95
Rot. Bonds2

About (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one

(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (PubChem CID 11272352) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one.

Molecular Properties

Compound Name(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
PubChem CID11272352
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
SMILESCO[C@H]1C[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O)/C=C/C(C)=C/CC[C@@H]1O
InChIInChI=1S/C30H46O7/c1-19-10-9-11-25(32)26(34-8)17-27(28-18-35-30(6,7)37-28)36-29(33)23(5)16-21(3)14-20(2)15-22(4)24(31)13-12-19/h10,12-16,22,24-28,31-32H,9,11,17-18H2,1-8H3/b13-12+,19-10+,20-15+,21-14+,23-16+/t22-,24-,25+,26+,27+,28+/m1/s1
InChIKeyVPJVUCIRMWVWMB-KOYOWZAZSA-N
XLogP4.95
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one with MolForge

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Related Compounds

(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11411327
4-[(2R,3S,4S,5S,6S)-2-[[(9S,10R,17S,18S,20S)-20-[(S)-[(2R,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-[(2R,4S,5S,6S)-4-hydroxy-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4-oxobutanoic acid
CID 156580523
4-[2-[[20-[[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-3,5,7,9,13-pentamethyl-2-oxo-1-oxacycloicosa-3,5,7,11,13-pentaen-10-yl]oxy]-4-hydroxy-5-methoxy-6-methyloxan-3-yl]oxy-4-oxobutanoic acid
CID 139587988
(9R,10R,18R,20S)-20-[[(2S,3R,4S,5R,6R)-2,4-dihydroxy-6-[(2R)-2-hydroxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]methyl]-10-[(2R,3S,4S,5R,6S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 162992848
[(2S,4S,5R,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-acetyloxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate
CID 177436266
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(R)-[(2R,3R,4S,5S,6R)-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-triethylsilyloxyoxan-2-yl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]-hydroxymethyl]-17-hydroxy-18-methoxy-10-[(2S,3S,4R,5S,6S)-5-methoxy-6-methyl-3,4-bis(triethylsilyloxy)oxan-2-yl]oxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one
CID 11343959
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methoxyoxolan-3-one
CID 101124639
2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-2H-furan-5-one
CID 14525638
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolan-2-one
CID 71204937
21-[2,4-dihydroxy-6-[2-[4-hydroxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-3,5-dimethyloxan-2-yl]-10-(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy-17,20-dihydroxy-18-methoxy-3,5,9,13-tetramethyl-1-oxacyclohenicosa-3,5,7,11,13-pentaen-2-one
CID 163170072
[(2S,4S,5S,8E,10E,12R,13R,14E,16E,18E)-2-[(R)-acetyloxy-[(2R,3R,4S,5S,6R)-4-acetyloxy-6-[(2R)-2-[(2R,4S,5S,6S)-5-[(2S,4R,5R,6R)-5-acetyloxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-3-methoxypropyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methyl]-12-[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-9,13,15,17,19-pentamethyl-20-oxo-1-oxacycloicosa-8,10,14,16,18-pentaen-5-yl] acetate
CID 11105238
(1R,3S,7S,9S)-11,11-dimethyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 101048529

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The IUPAC name of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one (CID 11272352) is (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one.
What is the SMILES notation for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The canonical SMILES for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one is CO[C@H]1C[C@@H]([C@@H]2COC(C)(C)O2)OC(=O)/C(C)=C/C(C)=C/C(C)=C/[C@@H](C)[C@H](O)/C=C/C(C)=C/CC[C@@H]1O.
What is the InChIKey of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
The InChIKey is VPJVUCIRMWVWMB-KOYOWZAZSA-N. The full InChI is InChI=1S/C30H46O7/c1-19-10-9-11-25(32)26(34-8)17-27(28-18-35-30(6,7)37-28)36-29(33)23(5)16-21(3)14-20(2)15-22(4)24(31)13-12-19/h10,12-16,22,24-28,31-32H,9,11,17-18H2,1-8H3/b13-12+,19-10+,20-15+,21-14+,23-16+/t22-,24-,25+,26+,27+,28+/m1/s1.
What are the key properties of (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one?
(3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one has a molecular weight of 518.69 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9R,10R,11E,13E,17S,18S,20S)-20-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-10,17-dihydroxy-18-methoxy-3,5,7,9,13-pentamethyl-1-oxacycloicosa-3,5,7,11,13-pentaen-2-one is sourced from PubChem (CID 11272352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).