(1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one

C30H39F2NO5 — CID 129234975

IUPAC(1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1ccc(C(C)(F)F)cn1)C(C)(C)C(C)C[C@H]3C
InChIInChI=1S/C30H39F2NO5/c1-16-13-29-18(3)11-17(2)26(4,5)21(23(29)34)12-19-15-36-27(6,7)38-25(19)30(29,35)24(16)37-22-10-9-20(14-33-22)28(8,31)32/h9-10,12-14,17-18,21,24-25,35H,11,15H2,1-8H3/t17?,18-,21-,24+,25-,29+,30-/m1/s1
InChIKeyBUKZQCNPJJKYJT-ZJKDEODSSA-N
MW531.64 g/mol
LogP5.60
Rot. Bonds3

About (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one

(1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one (PubChem CID 129234975) has the molecular formula C30H39F2NO5 and a molecular weight of 531.64 g/mol. Its IUPAC name is (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one
PubChem CID129234975
Molecular FormulaC30H39F2NO5
Molecular Weight531.64 g/mol
Exact Mass531.28
IUPAC Name(1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1ccc(C(C)(F)F)cn1)C(C)(C)C(C)C[C@H]3C
InChIInChI=1S/C30H39F2NO5/c1-16-13-29-18(3)11-17(2)26(4,5)21(23(29)34)12-19-15-36-27(6,7)38-25(19)30(29,35)24(16)37-22-10-9-20(14-33-22)28(8,31)32/h9-10,12-14,17-18,21,24-25,35H,11,15H2,1-8H3/t17?,18-,21-,24+,25-,29+,30-/m1/s1
InChIKeyBUKZQCNPJJKYJT-ZJKDEODSSA-N
XLogP5.60
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.64
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one?
The IUPAC name of (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one (CID 129234975) is (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one.
What is the SMILES notation for (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one?
The canonical SMILES for (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one is CC1=C[C@]23C(=O)[C@@H](C=C4COC(C)(C)O[C@H]4[C@]2(O)[C@H]1Oc1ccc(C(C)(F)F)cn1)C(C)(C)C(C)C[C@H]3C.
What is the InChIKey of (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one?
The InChIKey is BUKZQCNPJJKYJT-ZJKDEODSSA-N. The full InChI is InChI=1S/C30H39F2NO5/c1-16-13-29-18(3)11-17(2)26(4,5)21(23(29)34)12-19-15-36-27(6,7)38-25(19)30(29,35)24(16)37-22-10-9-20(14-33-22)28(8,31)32/h9-10,12-14,17-18,21,24-25,35H,11,15H2,1-8H3/t17?,18-,21-,24+,25-,29+,30-/m1/s1.
What are the key properties of (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one?
(1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one has a molecular weight of 531.64 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,13S,17R)-4-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]-5-hydroxy-3,8,8,14,14,15,17-heptamethyl-7,9-dioxatetracyclo[11.4.1.01,5.06,11]octadeca-2,11-dien-18-one is sourced from PubChem (CID 129234975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).