(1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

C35H56O12 — CID 24808916

IUPAC(1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)[C@@]2(O)O[C@H](C[C@@H](O)[C@H]2O)C[C@@H](OC)[C@H](OCOC)C(=O)O1)COCc1ccccc1
InChIInChI=1S/C35H56O12/c1-8-23(19-44-20-24-12-10-9-11-13-24)14-22(2)28-16-25(42-6)18-30(37)34(3,4)35(40)32(38)27(36)15-26(47-35)17-29(43-7)31(33(39)46-28)45-21-41-5/h9-14,23,25-32,36-38,40H,8,15-21H2,1-7H3/b22-14-/t23-,25-,26-,27-,28+,29-,30+,31+,32-,35+/m1/s1
InChIKeyIYTNYIFUTCZLLS-AZLWDWDESA-N
MW668.82 g/mol
LogP2.88
Rot. Bonds12

About (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one

(1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one (PubChem CID 24808916) has the molecular formula C35H56O12 and a molecular weight of 668.82 g/mol. Its IUPAC name is (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one.

Molecular Properties

Compound Name(1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
PubChem CID24808916
Molecular FormulaC35H56O12
Molecular Weight668.82 g/mol
Exact Mass668.38
IUPAC Name(1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one
SMILESCC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)[C@@]2(O)O[C@H](C[C@@H](O)[C@H]2O)C[C@@H](OC)[C@H](OCOC)C(=O)O1)COCc1ccccc1
InChIInChI=1S/C35H56O12/c1-8-23(19-44-20-24-12-10-9-11-13-24)14-22(2)28-16-25(42-6)18-30(37)34(3,4)35(40)32(38)27(36)15-26(47-35)17-29(43-7)31(33(39)46-28)45-21-41-5/h9-14,23,25-32,36-38,40H,8,15-21H2,1-7H3/b22-14-/t23-,25-,26-,27-,28+,29-,30+,31+,32-,35+/m1/s1
InChIKeyIYTNYIFUTCZLLS-AZLWDWDESA-N
XLogP2.88
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one with MolForge

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Related Compounds

(3S,4R,6S,8R,9R,12S,14S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-16-[(Z,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]hex-2-en-2-yl]-6-[tert-butyl(diphenyl)silyl]oxy-4,8,14-trimethoxy-3,12-bis(methoxymethoxy)-11,11-dimethyl-oxacyclohexadecane-2,10-dione
CID 46944349
(1'R,2'R,5'S,7'S,9'S,12'R,13'R,15'S)-5'-[(Z,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]hex-2-en-2-yl]-12'-hydroxy-7',13'-dimethoxy-9'-(methoxymethoxy)-10',10',17',17'-tetramethyl-2'-(2-trimethylsilylethoxymethoxy)spiro[1,3-dithiane-2,11'-4,16,18-trioxabicyclo[13.3.1]nonadecane]-3'-one
CID 25169621
(3R,4S,11S)-11-hydroxy-7-[(Z,4R)-4-(2-methoxyethoxymethoxymethyl)hex-2-en-2-yl]-3,4-bis(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-triene-5,9-dione
CID 130457936
(3R,4S,7S,9S,11S)-7-[(Z)-4-ethylhex-2-en-2-yl]-11-hydroxy-3,4-bis(methoxymethoxy)-9,12,12-trimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one;methane;(3R,4S,7S,9S,11S)-3,9,11-trihydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-4-(methoxymethoxy)-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one
CID 159935164
(3E,9S,11S)-11-hydroxy-7-[(Z,4R)-4-(hydroxymethyl)hex-2-en-2-yl]-9-methoxy-12,12-dimethyl-6-oxabicyclo[11.3.1]heptadeca-1(17),3,13,15-tetraen-5-one
CID 130457880
5-methoxy-2-[(E)-pent-1-enyl]-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 139790314
(3R,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3-(2-methylpropyl)oxolan-2-one
CID 66645562
(3S,5S)-3-(methoxymethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 10858400
(2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxypropan-2-ol
CID 10869218
(3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one
CID 10863104
(2S,3aR,6R,7aR)-2-methoxy-2-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-3a,6,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-one
CID 10892992
(2R,3S,5R,6S)-2-(hydroxymethyl)-2-methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 11675149

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
The IUPAC name of (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one (CID 24808916) is (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one.
What is the SMILES notation for (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
The canonical SMILES for (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one is CC[C@H](/C=C(/C)[C@@H]1C[C@@H](OC)C[C@H](O)C(C)(C)[C@@]2(O)O[C@H](C[C@@H](O)[C@H]2O)C[C@@H](OC)[C@H](OCOC)C(=O)O1)COCc1ccccc1.
What is the InChIKey of (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
The InChIKey is IYTNYIFUTCZLLS-AZLWDWDESA-N. The full InChI is InChI=1S/C35H56O12/c1-8-23(19-44-20-24-12-10-9-11-13-24)14-22(2)28-16-25(42-6)18-30(37)34(3,4)35(40)32(38)27(36)15-26(47-35)17-29(43-7)31(33(39)46-28)45-21-41-5/h9-14,23,25-32,36-38,40H,8,15-21H2,1-7H3/b22-14-/t23-,25-,26-,27-,28+,29-,30+,31+,32-,35+/m1/s1.
What are the key properties of (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one?
(1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one has a molecular weight of 668.82 g/mol, XLogP of 2.88, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,7S,9S,11S,13R,14R,15R)-11,13,14,15-tetrahydroxy-3,9-dimethoxy-4-(methoxymethoxy)-12,12-dimethyl-7-[(Z,4R)-4-(phenylmethoxymethyl)hex-2-en-2-yl]-6,17-dioxabicyclo[11.3.1]heptadecan-5-one is sourced from PubChem (CID 24808916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).