6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione

C27H40N2O5 — CID 74956323

IUPAC6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione
SMILESCC(=Cc1ccccn1)C1NC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC2(C)OC12
InChIInChI=1S/C27H40N2O5/c1-16-10-9-12-27(6)25(34-27)22(17(2)14-19-11-7-8-13-28-19)29-21(31)15-20(30)26(4,5)24(33)18(3)23(16)32/h7-8,11,13-14,16,18,20,22-23,25,30,32H,9-10,12,15H2,1-6H3,(H,29,31)
InChIKeyPPWZNFHNAMTXJE-UHFFFAOYSA-N
MW472.63 g/mol
LogP3.29
Rot. Bonds2

About 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione

6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione (PubChem CID 74956323) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione.

Molecular Properties

Compound Name6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione
PubChem CID74956323
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione
SMILESCC(=Cc1ccccn1)C1NC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC2(C)OC12
InChIInChI=1S/C27H40N2O5/c1-16-10-9-12-27(6)25(34-27)22(17(2)14-19-11-7-8-13-28-19)29-21(31)15-20(30)26(4,5)24(33)18(3)23(16)32/h7-8,11,13-14,16,18,20,22-23,25,30,32H,9-10,12,15H2,1-6H3,(H,29,31)
InChIKeyPPWZNFHNAMTXJE-UHFFFAOYSA-N
XLogP3.29
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione with MolForge

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Related Compounds

7,11-dihydroxy-8,8,12,16-tetramethyl-10-(3-methylbut-2-enyl)-3-(1-pyridin-2-ylprop-1-en-2-yl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 54447149
(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87584599
(10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 173215212
(1S,3S,7S,12S,16R)-10-ethyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 87695907
(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
(2R,6S,9R,10S,11S,15R)-15-amino-6,10-dihydroxy-7,7,9,11-tetramethyl-2-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-16-oxa-3-azabicyclo[13.1.1]heptadecane-4,8-dione
CID 146222069
3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 142652913
(1S,7S,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 59922080
(1S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 91359441
(1S,3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87381209
(1S,3S,7S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 87555727
3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
CID 142652970

Frequently Asked Questions

What is the IUPAC name of 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione?
The IUPAC name of 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione (CID 74956323) is 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione.
What is the SMILES notation for 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione?
The canonical SMILES for 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione is CC(=Cc1ccccn1)C1NC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC2(C)OC12.
What is the InChIKey of 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione?
The InChIKey is PPWZNFHNAMTXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-16-10-9-12-27(6)25(34-27)22(17(2)14-19-11-7-8-13-28-19)29-21(31)15-20(30)26(4,5)24(33)18(3)23(16)32/h7-8,11,13-14,16,18,20,22-23,25,30,32H,9-10,12,15H2,1-6H3,(H,29,31).
What are the key properties of 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione?
6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione has a molecular weight of 472.63 g/mol, XLogP of 3.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10-dihydroxy-7,7,9,11,15-pentamethyl-2-(1-pyridin-2-ylprop-1-en-2-yl)-16-oxa-3-azabicyclo[13.1.0]hexadecane-4,8-dione is sourced from PubChem (CID 74956323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).