(1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione

C26H32O12 — CID 24762503

IUPAC(1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione
SMILESC[C@@]12[C@H]3CC=C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]2C[C@]1(O)C(=O)O[C@H](c2ccoc2)C[C@@]31C
InChIInChI=1S/C26H32O12/c1-23-8-13(12-5-7-34-11-12)36-21(31)25(23,33)9-16-24(2)15(23)4-3-6-26(24,22(32)37-16)38-20-19(30)18(29)17(28)14(10-27)35-20/h3,5-7,11,13-20,27-30,33H,4,8-10H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,20-,23-,24-,25-,26+/m0/s1
InChIKeyWNOWXHZXFDFPBC-IWQLRFKPSA-N
MW536.53 g/mol
LogP-0.53
Rot. Bonds4

About (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione

(1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione (PubChem CID 24762503) has the molecular formula C26H32O12 and a molecular weight of 536.53 g/mol. Its IUPAC name is (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione.

Molecular Properties

Compound Name(1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione
PubChem CID24762503
Molecular FormulaC26H32O12
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name(1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione
SMILESC[C@@]12[C@H]3CC=C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]2C[C@]1(O)C(=O)O[C@H](c2ccoc2)C[C@@]31C
InChIInChI=1S/C26H32O12/c1-23-8-13(12-5-7-34-11-12)36-21(31)25(23,33)9-16-24(2)15(23)4-3-6-26(24,22(32)37-16)38-20-19(30)18(29)17(28)14(10-27)35-20/h3,5-7,11,13-20,27-30,33H,4,8-10H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,20-,23-,24-,25-,26+/m0/s1
InChIKeyWNOWXHZXFDFPBC-IWQLRFKPSA-N
XLogP-0.53
TPSA185.35 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione with MolForge

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Related Compounds

methyl (1S,2S,4S,7R,10R,11S,12S,14S)-4-(furan-3-yl)-7-hydroxy-2,10-dimethyl-6-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,13-dioxatetracyclo[8.5.0.02,7.012,14]pentadecane-11-carboxylate
CID 71473354
methyl (2S,4aS,6S,6aR,10aR,10bS)-2-(furan-3-yl)-4a,8-dihydroxy-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,9,10,10a-hexahydro-1H-benzo[f]isochromene-7-carboxylate
CID 163069224
(1R,2S,3S,5S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadeca-8,15-diene-7,13-dione
CID 71473390
methyl (2S,4aR,8R,10aR,10bS)-2-(furan-3-yl)-4a-hydroxy-10b-methyl-4-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,8,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 10392456
(1R,2S,3S,5R,8S,11R,12R,13S,15S)-5-(furan-3-yl)-3,11-dimethyl-12-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,14,16-trioxapentacyclo[10.3.2.02,11.03,8.013,15]heptadecane-7,17-dione
CID 163075373
methyl (2R,4aR,6R,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 162936946
methyl (2S,4aR,6S,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
CID 163191642
(1R,5S,6S,8aR)-1-(furan-3-yl)-6-hydroxy-5,8a-dimethyl-4-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 163097825
methyl (2S,4aS,6aR,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4a,5,6,10a-hexahydrobenzo[f]isochromene-7-carboxylate
CID 23902368
(1R,5S,6S,8aR)-1-(furan-3-yl)-4-hydroxy-5,8a-dimethyl-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 162830837
2,6,6-trimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybicyclo[3.1.1]heptan-3-one
CID 154812516
(3R,4R,4aS,5'R,7S,8R,8aR)-5'-(furan-3-yl)-3,4,7,8a-tetrahydroxy-4,4a,7-trimethylspiro[2,3,5,6-tetrahydro-1H-naphthalene-8,3'-oxolane]-2'-one
CID 163034015

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione?
The IUPAC name of (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione (CID 24762503) is (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione.
What is the SMILES notation for (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione?
The canonical SMILES for (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione is C[C@@]12[C@H]3CC=C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]2C[C@]1(O)C(=O)O[C@H](c2ccoc2)C[C@@]31C.
What is the InChIKey of (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione?
The InChIKey is WNOWXHZXFDFPBC-IWQLRFKPSA-N. The full InChI is InChI=1S/C26H32O12/c1-23-8-13(12-5-7-34-11-12)36-21(31)25(23,33)9-16-24(2)15(23)4-3-6-26(24,22(32)37-16)38-20-19(30)18(29)17(28)14(10-27)35-20/h3,5-7,11,13-20,27-30,33H,4,8-10H2,1-2H3/t13-,14+,15-,16+,17+,18-,19+,20-,23-,24-,25-,26+/m0/s1.
What are the key properties of (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione?
(1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione has a molecular weight of 536.53 g/mol, XLogP of -0.53, 4 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,7R,9R,12S,16S)-4-(furan-3-yl)-7-hydroxy-2,16-dimethyl-12-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadec-13-ene-6,11-dione is sourced from PubChem (CID 24762503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).