(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

C30H45NO5 — CID 71211619

IUPAC(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCCc1ccc(/C=C(\C)[C@@H]2C[C@@H]3C[C@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)nc1
InChIInChI=1S/C30H45NO5/c1-7-21-11-12-24(31-17-21)13-19(3)25-15-23-14-22(23)10-8-9-18(2)28(34)20(4)29(35)30(5,6)26(32)16-27(33)36-25/h11-13,17-18,20,22-23,25-26,28,32,34H,7-10,14-16H2,1-6H3/b19-13+/t18-,20+,22+,23-,25-,26-,28-/m0/s1
InChIKeyPOXAMURXXWRBSZ-QENDLGBZSA-N
MW499.69 g/mol
LogP5.15
Rot. Bonds3

About (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 71211619) has the molecular formula C30H45NO5 and a molecular weight of 499.69 g/mol. Its IUPAC name is (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

Compound Name(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
PubChem CID71211619
Molecular FormulaC30H45NO5
Molecular Weight499.69 g/mol
Exact Mass499.33
IUPAC Name(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
SMILESCCc1ccc(/C=C(\C)[C@@H]2C[C@@H]3C[C@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)nc1
InChIInChI=1S/C30H45NO5/c1-7-21-11-12-24(31-17-21)13-19(3)25-15-23-14-22(23)10-8-9-18(2)28(34)20(4)29(35)30(5,6)26(32)16-27(33)36-25/h11-13,17-18,20,22-23,25-26,28,32,34H,7-10,14-16H2,1-6H3/b19-13+/t18-,20+,22+,23-,25-,26-,28-/m0/s1
InChIKeyPOXAMURXXWRBSZ-QENDLGBZSA-N
XLogP5.15
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-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)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The IUPAC name of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione (CID 71211619) is (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione.
What is the SMILES notation for (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The canonical SMILES for (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is CCc1ccc(/C=C(\C)[C@@H]2C[C@@H]3C[C@H]3CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O2)nc1.
What is the InChIKey of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
The InChIKey is POXAMURXXWRBSZ-QENDLGBZSA-N. The full InChI is InChI=1S/C30H45NO5/c1-7-21-11-12-24(31-17-21)13-19(3)25-15-23-14-22(23)10-8-9-18(2)28(34)20(4)29(35)30(5,6)26(32)16-27(33)36-25/h11-13,17-18,20,22-23,25-26,28,32,34H,7-10,14-16H2,1-6H3/b19-13+/t18-,20+,22+,23-,25-,26-,28-/m0/s1.
What are the key properties of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione?
(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 499.69 g/mol, XLogP of 5.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(5-ethyl-2-pyridinyl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12-tetramethyl-4-oxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 71211619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).