(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

C30H43NO6 — CID 87873737

IUPAC(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
SMILESCC[C@H]1C(=O)C2(CCC2)[C@@H](O)CC(=O)O[C@H](C(C)=Cc2ccccn2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H43NO6/c1-5-22-27(34)19(2)10-8-12-29(4)25(37-29)17-23(20(3)16-21-11-6-7-15-31-21)36-26(33)18-24(32)30(28(22)35)13-9-14-30/h6-7,11,15-16,19,22-25,27,32,34H,5,8-10,12-14,17-18H2,1-4H3/t19-,22+,23-,24-,25-,27-,29+/m0/s1
InChIKeyQOKCCUWVAQMJAV-DNSVYLISSA-N
MW513.68 g/mol
LogP4.64
Rot. Bonds3

About (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

(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 (PubChem CID 87873737) has the molecular formula C30H43NO6 and a molecular weight of 513.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87873737
Molecular FormulaC30H43NO6
Molecular Weight513.68 g/mol
Exact Mass513.31
IUPAC Name(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
SMILESCC[C@H]1C(=O)C2(CCC2)[C@@H](O)CC(=O)O[C@H](C(C)=Cc2ccccn2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O
InChIInChI=1S/C30H43NO6/c1-5-22-27(34)19(2)10-8-12-29(4)25(37-29)17-23(20(3)16-21-11-6-7-15-31-21)36-26(33)18-24(32)30(28(22)35)13-9-14-30/h6-7,11,15-16,19,22-25,27,32,34H,5,8-10,12-14,17-18H2,1-4H3/t19-,22+,23-,24-,25-,27-,29+/m0/s1
InChIKeyQOKCCUWVAQMJAV-DNSVYLISSA-N
XLogP4.64
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.68
LogP ≤ 54.64
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1C(=O)C2(CCC2)[C@@H](O)CC(=O)O[C@H](C(C)=Cc2ccccn2)C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is QOKCCUWVAQMJAV-DNSVYLISSA-N. The full InChI is InChI=1S/C30H43NO6/c1-5-22-27(34)19(2)10-8-12-29(4)25(37-29)17-23(20(3)16-21-11-6-7-15-31-21)36-26(33)18-24(32)30(28(22)35)13-9-14-30/h6-7,11,15-16,19,22-25,27,32,34H,5,8-10,12-14,17-18H2,1-4H3/t19-,22+,23-,24-,25-,27-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 513.68 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 87873737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).