[(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate

C29H28F3NO6S — CID 89274495

IUPAC[(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(C(F)(F)F)cc4)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C29H28F3NO6S/c1-15(34)38-22-10-9-19-24(26(22)39-16(2)35)28-11-12-33(3)25(20(28)13-23(37-4)21(36)14-28)27(19)40-18-7-5-17(6-8-18)29(30,31)32/h5-10,13,20,25,27H,11-12,14H2,1-4H3/t20-,25-,27-,28-/m1/s1
InChIKeySPXSQPPDVWZWFL-DFHREBLOSA-N
MW575.61 g/mol
LogP5.46
Rot. Bonds5

About [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate

[(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate (PubChem CID 89274495) has the molecular formula C29H28F3NO6S and a molecular weight of 575.61 g/mol. Its IUPAC name is [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate.

Molecular Properties

Compound Name[(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
PubChem CID89274495
Molecular FormulaC29H28F3NO6S
Molecular Weight575.61 g/mol
Exact Mass575.16
IUPAC Name[(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
SMILESCOC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(C(F)(F)F)cc4)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C29H28F3NO6S/c1-15(34)38-22-10-9-19-24(26(22)39-16(2)35)28-11-12-33(3)25(20(28)13-23(37-4)21(36)14-28)27(19)40-18-7-5-17(6-8-18)29(30,31)32/h5-10,13,20,25,27H,11-12,14H2,1-4H3/t20-,25-,27-,28-/m1/s1
InChIKeySPXSQPPDVWZWFL-DFHREBLOSA-N
XLogP5.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.61
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
The IUPAC name of [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate (CID 89274495) is [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate.
What is the SMILES notation for [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
The canonical SMILES for [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate is COC1=C[C@@H]2[C@@H]3[C@H](Sc4ccc(C(F)(F)F)cc4)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
The InChIKey is SPXSQPPDVWZWFL-DFHREBLOSA-N. The full InChI is InChI=1S/C29H28F3NO6S/c1-15(34)38-22-10-9-19-24(26(22)39-16(2)35)28-11-12-33(3)25(20(28)13-23(37-4)21(36)14-28)27(19)40-18-7-5-17(6-8-18)29(30,31)32/h5-10,13,20,25,27H,11-12,14H2,1-4H3/t20-,25-,27-,28-/m1/s1.
What are the key properties of [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate?
[(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate has a molecular weight of 575.61 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,9R,10S)-3-acetyloxy-12-methoxy-17-methyl-13-oxo-8-[4-(trifluoromethyl)phenyl]sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate is sourced from PubChem (CID 89274495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).