(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione

C28H41NO5 — CID 90752548

IUPAC(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC1=CC[C@@H](C(C)=Cc2ccccn2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C28H41NO5/c1-18-10-9-11-19(2)26(32)21(4)27(33)28(5,6)24(30)17-25(31)34-23(14-13-18)20(3)16-22-12-7-8-15-29-22/h7-8,12-13,15-16,19,21,23-24,26,30,32H,9-11,14,17H2,1-6H3/t19-,21+,23-,24-,26-/m0/s1
InChIKeyKIALIYGHHHGFIY-UUGCCODXSA-N
MW471.64 g/mol
LogP4.90
Rot. Bonds2

About (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 90752548) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID90752548
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC1=CC[C@@H](C(C)=Cc2ccccn2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C28H41NO5/c1-18-10-9-11-19(2)26(32)21(4)27(33)28(5,6)24(30)17-25(31)34-23(14-13-18)20(3)16-22-12-7-8-15-29-22/h7-8,12-13,15-16,19,21,23-24,26,30,32H,9-11,14,17H2,1-6H3/t19-,21+,23-,24-,26-/m0/s1
InChIKeyKIALIYGHHHGFIY-UUGCCODXSA-N
XLogP4.90
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-propyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 10141722
(13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59077231
(4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 59104617
(4R,7S,8R,9S,16R)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 169410170
(4S,7R,8S,9S,13E,16S)-13-chloro-16-[(Z)-1-fluoro-2-pyridin-2-ylethenyl]-4,8-dihydroxy-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10206955
CID 59990607
CID 59990607
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[(Z)-1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10118224
(4S,7R,8S,9S,16S)-16-[1-[2-(aminomethyl)-1,3-oxazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90901154
(4S,7R,8S,9S,13Z,16S)-16-[(E)-1-[2-(aminomethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10118176
16-(1-fluoro-2-pyridin-2-ylethenyl)-4,8-dihydroxy-5,5,9,13-tetramethyl-7-(oxiran-2-ylmethyl)-1-oxacyclohexadec-13-ene-2,6-dione
CID 151871802
(4S,7R,8S,9R,13Z)-7-but-3-ynyl-13-ethyl-4,8-dihydroxy-5,5,9-trimethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 23351622
(4S,7R,8S,9S,10E,13E,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-13-(trifluoromethyl)-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 10256240

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 90752548) is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione is CC1=CC[C@@H](C(C)=Cc2ccccn2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1.
What is the InChIKey of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is KIALIYGHHHGFIY-UUGCCODXSA-N. The full InChI is InChI=1S/C28H41NO5/c1-18-10-9-11-19(2)26(32)21(4)27(33)28(5,6)24(30)17-25(31)34-23(14-13-18)20(3)16-22-12-7-8-15-29-22/h7-8,12-13,15-16,19,21,23-24,26,30,32H,9-11,14,17H2,1-6H3/t19-,21+,23-,24-,26-/m0/s1.
What are the key properties of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione?
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 471.64 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(1-pyridin-2-ylprop-1-en-2-yl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 90752548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).