(3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C30H43NO6 — CID 10239333

IUPAC(3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CCC[C@H]1C(=O)C(C)(C)[C@H](O)CC(=O)O[C@H](/C=C/c2ccccn2)CC2OC2(C)CCC[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H43NO6/c1-6-7-13-23-27(34)20(2)11-10-16-30(5)25(37-30)18-22(15-14-21-12-8-9-17-31-21)36-26(33)19-24(32)29(3,4)28(23)35/h6,8-9,12,14-15,17,20,22-25,27,32,34H,1,7,10-11,13,16,18-19H2,2-5H3/b15-14+/t20-,22-,23-,24-,25?,27+,30?/m1/s1
InChIKeyBJMQQYJYUVETJK-BVLRRHBZSA-N
MW513.68 g/mol
LogP4.66
Rot. Bonds5

About (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 10239333) has the molecular formula C30H43NO6 and a molecular weight of 513.68 g/mol. Its IUPAC name is (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID10239333
Molecular FormulaC30H43NO6
Molecular Weight513.68 g/mol
Exact Mass513.31
IUPAC Name(3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC=CCC[C@H]1C(=O)C(C)(C)[C@H](O)CC(=O)O[C@H](/C=C/c2ccccn2)CC2OC2(C)CCC[C@@H](C)[C@@H]1O
InChIInChI=1S/C30H43NO6/c1-6-7-13-23-27(34)20(2)11-10-16-30(5)25(37-30)18-22(15-14-21-12-8-9-17-31-21)36-26(33)19-24(32)29(3,4)28(23)35/h6,8-9,12,14-15,17,20,22-25,27,32,34H,1,7,10-11,13,16,18-19H2,2-5H3/b15-14+/t20-,22-,23-,24-,25?,27+,30?/m1/s1
InChIKeyBJMQQYJYUVETJK-BVLRRHBZSA-N
XLogP4.66
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90967309
(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11555337
(1S,3S,7S,10R,11R,12R,16S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 25151499
(1S,3S,7S,10R,11R,12R,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 25151678
(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90984970
(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87584599
(10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 173215212
(1S,3S,7S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87695907
(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10391457
10-but-3-enyl-3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 142652967
3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 142652913
10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-quinolin-7-yl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 142688124

Frequently Asked Questions

What is the IUPAC name of (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 10239333) is (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C=CCC[C@H]1C(=O)C(C)(C)[C@H](O)CC(=O)O[C@H](/C=C/c2ccccn2)CC2OC2(C)CCC[C@@H](C)[C@@H]1O.
What is the InChIKey of (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is BJMQQYJYUVETJK-BVLRRHBZSA-N. The full InChI is InChI=1S/C30H43NO6/c1-6-7-13-23-27(34)20(2)11-10-16-30(5)25(37-30)18-22(15-14-21-12-8-9-17-31-21)36-26(33)19-24(32)29(3,4)28(23)35/h6,8-9,12,14-15,17,20,22-25,27,32,34H,1,7,10-11,13,16,18-19H2,2-5H3/b15-14+/t20-,22-,23-,24-,25?,27+,30?/m1/s1.
What are the key properties of (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 513.68 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 10239333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).