(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

C29H43NO6 — CID 87695907

IUPAC(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
SMILESCCC1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](C(C)=Cc2ccccn2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O
InChIInChI=1S/C29H43NO6/c1-7-21-26(33)18(2)11-10-13-29(6)24(36-29)16-22(19(3)15-20-12-8-9-14-30-20)35-25(32)17-23(31)28(4,5)27(21)34/h8-9,12,14-15,18,21-24,26,31,33H,7,10-11,13,16-17H2,1-6H3/t18-,21?,22-,23-,24-,26?,29+/m0/s1
InChIKeyLXOIBUXTYYNKLI-WZDZOZLBSA-N
MW501.66 g/mol
LogP4.50
Rot. Bonds3

About (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

(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 (PubChem CID 87695907) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87695907
Molecular FormulaC29H43NO6
Molecular Weight501.66 g/mol
Exact Mass501.31
IUPAC Name(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
SMILESCCC1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](C(C)=Cc2ccccn2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O
InChIInChI=1S/C29H43NO6/c1-7-21-26(33)18(2)11-10-13-29(6)24(36-29)16-22(19(3)15-20-12-8-9-14-30-20)35-25(32)17-23(31)28(4,5)27(21)34/h8-9,12,14-15,18,21-24,26,31,33H,7,10-11,13,16-17H2,1-6H3/t18-,21?,22-,23-,24-,26?,29+/m0/s1
InChIKeyLXOIBUXTYYNKLI-WZDZOZLBSA-N
XLogP4.50
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,10R,11R,12R,16S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 25151499
(1S,3S,7S,10R,11R,12R,16R)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 25151678
(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-propyl-3-(1-pyridin-2-ylprop-1-en-2-yl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90984970
(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-7,11-dihydroxy-12,16-dimethyl-3-(1-pyridin-2-ylprop-1-en-2-yl)spiro[4,17-dioxabicyclo[14.1.0]heptadecane-8,1'-cyclobutane]-5,9-dione
CID 87873737
(1S,3S,7S,10R,11S,12S,16R)-10-ethyl-3-[(E)-1-fluoro-2-pyridin-2-ylethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10391457
(3S,7S,10R,11S,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-3-[(E)-1-pyridin-2-ylprop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 11555337
(1S,3S,7S,10R,11S,12S,16R)-3-[1-(5-chloro-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 91089545
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
(3S,7S,10R,11R,12S)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-3-(2-pyridin-2-ylethenyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 90967309
(3S,7R,10R,11S,12R)-10-but-3-enyl-7,11-dihydroxy-8,8,12,16-tetramethyl-3-[(E)-2-pyridin-2-ylethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
CID 10239333

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@H](C(C)=Cc2ccccn2)C[C@@H]2O[C@]2(C)CCC[C@H](C)C1O.
What is the InChIKey of (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?
The InChIKey is LXOIBUXTYYNKLI-WZDZOZLBSA-N. The full InChI is InChI=1S/C29H43NO6/c1-7-21-26(33)18(2)11-10-13-29(6)24(36-29)16-22(19(3)15-20-12-8-9-14-30-20)35-25(32)17-23(31)28(4,5)27(21)34/h8-9,12,14-15,18,21-24,26,31,33H,7,10-11,13,16-17H2,1-6H3/t18-,21?,22-,23-,24-,26?,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 501.66 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87695907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).