(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

C30H47NO5 — CID 90890138

IUPAC(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
SMILESC=CC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(=O)O)[C@@H](O)[C@@H](C)CCCC(C)=CCC[C@H](C)Cc1ccccn1
InChIInChI=1S/C30H47NO5/c1-7-12-25(29(36)30(5,6)26(32)20-27(33)34)28(35)23(4)16-11-14-21(2)13-10-15-22(3)19-24-17-8-9-18-31-24/h7-9,13,17-18,22-23,25-26,28,32,35H,1,10-12,14-16,19-20H2,2-6H3,(H,33,34)/t22-,23-,25+,26-,28-/m0/s1
InChIKeyHBUSYPXJLNKKQQ-BDFNYUGGSA-N
MW501.71 g/mol
LogP5.78
Rot. Bonds18

About (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

(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 (PubChem CID 90890138) has the molecular formula C30H47NO5 and a molecular weight of 501.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90890138
Molecular FormulaC30H47NO5
Molecular Weight501.71 g/mol
Exact Mass501.35
IUPAC Name(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
SMILESC=CC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(=O)O)[C@@H](O)[C@@H](C)CCCC(C)=CCC[C@H](C)Cc1ccccn1
InChIInChI=1S/C30H47NO5/c1-7-12-25(29(36)30(5,6)26(32)20-27(33)34)28(35)23(4)16-11-14-21(2)13-10-15-22(3)19-24-17-8-9-18-31-24/h7-9,13,17-18,22-23,25-26,28,32,35H,1,10-12,14-16,19-20H2,2-6H3,(H,33,34)/t22-,23-,25+,26-,28-/m0/s1
InChIKeyHBUSYPXJLNKKQQ-BDFNYUGGSA-N
XLogP5.78
TPSA107.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.71
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

5-methyl-6-pyridin-2-ylhexanoic acid
CID 58070898
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundec-10-enoic acid
CID 59891890
(3S,6R,7S,8S)-1-[tert-butyl(dimethyl)silyl]oxy-1,3,7-trihydroxy-4,4,8,12-tetramethyl-1-(2-methyl-1,3-benzoxazol-5-yl)-6-prop-2-enylpentadec-12-en-5-one
CID 91394438
(5S,6S,13S)-13-[tert-butyl(dimethyl)silyl]oxy-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-4-ethyl-14-fluoro-5-hydroxy-2,6,10-trimethyl-1-pyridin-2-ylpentadeca-10,14-dien-3-one
CID 90824651
(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
(Z,6E,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylidenepentadec-12-enoic acid
CID 145484617
3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxodec-9-enoic acid
CID 163057760
(Z,3S,8S)-3-hydroxy-4,4,8,12-tetramethyl-15-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-6-prop-2-enylpentadec-12-enoate
CID 163741367
(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
5-[bis(pyridin-2-ylmethyl)amino]hexanoic acid
CID 141092997
2-(5-methyloct-4-enyl)pyridine
CID 123569284
(12E,16E)-4,4,6,8,12,16-hexamethyl-17-pyridin-2-ylheptadeca-12,16-dien-5-one
CID 70291686

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC[C@@H](C(=O)C(C)(C)[C@@H](O)CC(=O)O)[C@@H](O)[C@@H](C)CCCC(C)=CCC[C@H](C)Cc1ccccn1.
What is the InChIKey of (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?
The InChIKey is HBUSYPXJLNKKQQ-BDFNYUGGSA-N. The full InChI is InChI=1S/C30H47NO5/c1-7-12-25(29(36)30(5,6)26(32)20-27(33)34)28(35)23(4)16-11-14-21(2)13-10-15-22(3)19-24-17-8-9-18-31-24/h7-9,13,17-18,22-23,25-26,28,32,35H,1,10-12,14-16,19-20H2,2-6H3,(H,33,34)/t22-,23-,25+,26-,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.71 g/mol, XLogP of 5.78, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90890138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).