(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H41NO6 — CID 177386697

IUPAC(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H41NO6/c1-16-10-11-20(29-15-16)12-18(3)22-13-23-21(34-23)9-7-8-17(2)26(32)19(4)27(33)28(5,6)24(30)14-25(31)35-22/h10-12,15,17,19,21-24,26,30,32H,7-9,13-14H2,1-6H3/b18-12+/t17-,19+,21+,22-,23-,24-,26?/m0/s1
InChIKeyJJWRYFBFOOIWQL-OPDSLIHTSA-N
MW487.64 g/mol
LogP4.03
Rot. Bonds2

About (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 177386697) has the molecular formula C28H41NO6 and a molecular weight of 487.64 g/mol. Its IUPAC name is (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID177386697
Molecular FormulaC28H41NO6
Molecular Weight487.64 g/mol
Exact Mass487.29
IUPAC Name(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESC/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
InChIInChI=1S/C28H41NO6/c1-16-10-11-20(29-15-16)12-18(3)22-13-23-21(34-23)9-7-8-17(2)26(32)19(4)27(33)28(5,6)24(30)14-25(31)35-22/h10-12,15,17,19,21-24,26,30,32H,7-9,13-14H2,1-6H3/b18-12+/t17-,19+,21+,22-,23-,24-,26?/m0/s1
InChIKeyJJWRYFBFOOIWQL-OPDSLIHTSA-N
XLogP4.03
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.64
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione with MolForge

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Related Compounds

(1S,3R,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90823685
(1S,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91103234
(1S,3R,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10413104
(1S,3S,7S,10R,11R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 15280963
(1S,3S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 59949922
(1R,3S,10S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 177482479
(1S,3S,7S,10S,11R,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-oxazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10719407
(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-3-[1-[2-(2-iodoethenyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90844417
(3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;(4S,7R,8S,9S,13R,14R,16S)-4,8,13-trihydroxy-14-iodo-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-oxacyclohexadecane-2,6-dione
CID 158815529
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 71211619
(1S,3S,11S,16R)-7,11-dihydroxy-3-[(E)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione;ethene;methane
CID 159007267
(1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91089545

Frequently Asked Questions

What is the IUPAC name of (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 177386697) is (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1ccc(C)cn1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)C(O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.
What is the InChIKey of (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is JJWRYFBFOOIWQL-OPDSLIHTSA-N. The full InChI is InChI=1S/C28H41NO6/c1-16-10-11-20(29-15-16)12-18(3)22-13-23-21(34-23)9-7-8-17(2)26(32)19(4)27(33)28(5,6)24(30)14-25(31)35-22/h10-12,15,17,19,21-24,26,30,32H,7-9,13-14H2,1-6H3/b18-12+/t17-,19+,21+,22-,23-,24-,26?/m0/s1.
What are the key properties of (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 487.64 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(5-methyl-2-pyridinyl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 177386697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).