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

C27H39NO5 — CID 91299345

IUPAC(8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC1=CC[C@@H](C=Cc2ccncc2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C27H39NO5/c1-18-7-6-8-19(2)25(31)20(3)26(32)27(4,5)23(29)17-24(30)33-22(11-9-18)12-10-21-13-15-28-16-14-21/h9-10,12-16,19-20,22-23,25,29,31H,6-8,11,17H2,1-5H3/t19-,20?,22-,23?,25-/m0/s1
InChIKeyZMDMAUCAPBFEOH-PJDQOTEGSA-N
MW457.61 g/mol
LogP4.51
Rot. Bonds2

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

(8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione (PubChem CID 91299345) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is (8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione.

Molecular Properties

Compound Name(8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione
PubChem CID91299345
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Name(8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione
SMILESCC1=CC[C@@H](C=Cc2ccncc2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)[C@@H](C)CCC1
InChIInChI=1S/C27H39NO5/c1-18-7-6-8-19(2)25(31)20(3)26(32)27(4,5)23(29)17-24(30)33-22(11-9-18)12-10-21-13-15-28-16-14-21/h9-10,12-16,19-20,22-23,25,29,31H,6-8,11,17H2,1-5H3/t19-,20?,22-,23?,25-/m0/s1
InChIKeyZMDMAUCAPBFEOH-PJDQOTEGSA-N
XLogP4.51
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 54.51
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,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
(4S,7R,8R,9S,13Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 15970134
(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
(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
(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,13Z,16S)-16-[(Z)-1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 10345698
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
(4S,7R,8S,9S,16S)-16-[1-chloro-2-[2-(hydroxymethyl)-1,3-oxazol-4-yl]ethenyl]-4,8-dihydroxy-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 90732215
(4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-16-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-5,5,7,9,13-pentamethyl-1-oxacyclohexadec-13-ene-2,6-dione
CID 11156611

Frequently Asked Questions

What is the IUPAC name of (8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione?
The IUPAC name of (8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione (CID 91299345) is (8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione.
What is the SMILES notation for (8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione?
The canonical SMILES for (8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione is CC1=CC[C@@H](C=Cc2ccncc2)OC(=O)CC(O)C(C)(C)C(=O)C(C)[C@@H](O)[C@@H](C)CCC1.
What is the InChIKey of (8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione?
The InChIKey is ZMDMAUCAPBFEOH-PJDQOTEGSA-N. The full InChI is InChI=1S/C27H39NO5/c1-18-7-6-8-19(2)25(31)20(3)26(32)27(4,5)23(29)17-24(30)33-22(11-9-18)12-10-21-13-15-28-16-14-21/h9-10,12-16,19-20,22-23,25,29,31H,6-8,11,17H2,1-5H3/t19-,20?,22-,23?,25-/m0/s1.
What are the key properties of (8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione?
(8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione has a molecular weight of 457.61 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-(2-pyridin-4-ylethenyl)-1-oxacyclohexadec-13-ene-2,6-dione is sourced from PubChem (CID 91299345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).