(3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one

C28H45NO5 — CID 57118960

IUPAC(3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one
SMILESCC(=CC[C@H](O)C(C)=Cc1ccncc1)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CCO
InChIInChI=1S/C28H45NO5/c1-19(10-11-24(31)21(3)18-23-12-15-29-16-13-23)8-7-9-20(2)26(33)22(4)27(34)28(5,6)25(32)14-17-30/h10,12-13,15-16,18,20,22,24-26,30-33H,7-9,11,14,17H2,1-6H3/t20-,22+,24-,25-,26-/m0/s1
InChIKeyCFZUEKFUINODJI-ZTQWSDBWSA-N
MW475.67 g/mol
LogP4.32
Rot. Bonds15

About (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one

(3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one (PubChem CID 57118960) has the molecular formula C28H45NO5 and a molecular weight of 475.67 g/mol. Its IUPAC name is (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one.

Molecular Properties

Compound Name(3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one
PubChem CID57118960
Molecular FormulaC28H45NO5
Molecular Weight475.67 g/mol
Exact Mass475.33
IUPAC Name(3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one
SMILESCC(=CC[C@H](O)C(C)=Cc1ccncc1)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CCO
InChIInChI=1S/C28H45NO5/c1-19(10-11-24(31)21(3)18-23-12-15-29-16-13-23)8-7-9-20(2)26(33)22(4)27(34)28(5,6)25(32)14-17-30/h10,12-13,15-16,18,20,22,24-26,30-33H,7-9,11,14,17H2,1-6H3/t20-,22+,24-,25-,26-/m0/s1
InChIKeyCFZUEKFUINODJI-ZTQWSDBWSA-N
XLogP4.32
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.67
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one with MolForge

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Related Compounds

(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 21341837
(Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal
CID 88941998
(6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 59990602
(12Z,16E)-1-hydroxy-3,7,15-trimethoxy-4,4,6,8,12,16-hexamethyloctadeca-12,16-dien-5-one
CID 22966964
(13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one
CID 142225311
(3S,6R,7S,8S,16S)-3,7-dihydroxy-4,4,8,12,16-pentamethyl-5-oxo-6-prop-2-enyl-17-pyridin-2-ylheptadec-12-enoic acid
CID 90890138
(3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-5-oxo-17-pyridin-2-ylheptadeca-12,16-dienal
CID 57063705
(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
CID 91579077
[(1Z,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoate
CID 177408531
(3S,6R,7S,8S,12Z,15S,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-15-[(4-methoxyphenyl)methoxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 10605556
(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 58720246
(3S,6R,7S,8S,15S)-6-benzyl-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 57041556

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one?
The IUPAC name of (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one (CID 57118960) is (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one.
What is the SMILES notation for (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one?
The canonical SMILES for (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one is CC(=CC[C@H](O)C(C)=Cc1ccncc1)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CCO.
What is the InChIKey of (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one?
The InChIKey is CFZUEKFUINODJI-ZTQWSDBWSA-N. The full InChI is InChI=1S/C28H45NO5/c1-19(10-11-24(31)21(3)18-23-12-15-29-16-13-23)8-7-9-20(2)26(33)22(4)27(34)28(5,6)25(32)14-17-30/h10,12-13,15-16,18,20,22,24-26,30-33H,7-9,11,14,17H2,1-6H3/t20-,22+,24-,25-,26-/m0/s1.
What are the key properties of (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one?
(3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one has a molecular weight of 475.67 g/mol, XLogP of 4.32, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7S,8S,15S)-1,3,7,15-tetrahydroxy-4,4,6,8,12,16-hexamethyl-17-pyridin-4-ylheptadeca-12,16-dien-5-one is sourced from PubChem (CID 57118960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).