(3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C32H26F3N3O3S — CID 155015855

IUPAC(3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC1(C)CCN2C(=O)c3c(O)c(=O)ccn3N([C@@H]3c4ccccc4-c4scc5c4-c4c3ccc(F)c4C(F)(F)C5)[C@@H]2C1
InChIInChI=1S/C32H26F3N3O3S/c1-31(2)10-12-36-22(14-31)38(37-11-9-21(39)28(40)27(37)30(36)41)26-17-5-3-4-6-18(17)29-23-16(15-42-29)13-32(34,35)25-20(33)8-7-19(26)24(23)25/h3-9,11,15,22,26,40H,10,12-14H2,1-2H3/t22-,26-/m1/s1
InChIKeyQETCTISFCOAOGB-ATIYNZHBSA-N
MW589.64 g/mol
LogP6.38
Rot. Bonds1

About (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155015855) has the molecular formula C32H26F3N3O3S and a molecular weight of 589.64 g/mol. Its IUPAC name is (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID155015855
Molecular FormulaC32H26F3N3O3S
Molecular Weight589.64 g/mol
Exact Mass589.16
IUPAC Name(3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESCC1(C)CCN2C(=O)c3c(O)c(=O)ccn3N([C@@H]3c4ccccc4-c4scc5c4-c4c3ccc(F)c4C(F)(F)C5)[C@@H]2C1
InChIInChI=1S/C32H26F3N3O3S/c1-31(2)10-12-36-22(14-31)38(37-11-9-21(39)28(40)27(37)30(36)41)26-17-5-3-4-6-18(17)29-23-16(15-42-29)13-32(34,35)25-20(33)8-7-19(26)24(23)25/h3-9,11,15,22,26,40H,10,12-14H2,1-2H3/t22-,26-/m1/s1
InChIKeyQETCTISFCOAOGB-ATIYNZHBSA-N
XLogP6.38
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155015855) is (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is CC1(C)CCN2C(=O)c3c(O)c(=O)ccn3N([C@@H]3c4ccccc4-c4scc5c4-c4c3ccc(F)c4C(F)(F)C5)[C@@H]2C1.
What is the InChIKey of (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is QETCTISFCOAOGB-ATIYNZHBSA-N. The full InChI is InChI=1S/C32H26F3N3O3S/c1-31(2)10-12-36-22(14-31)38(37-11-9-21(39)28(40)27(37)30(36)41)26-17-5-3-4-6-18(17)29-23-16(15-42-29)13-32(34,35)25-20(33)8-7-19(26)24(23)25/h3-9,11,15,22,26,40H,10,12-14H2,1-2H3/t22-,26-/m1/s1.
What are the key properties of (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 589.64 g/mol, XLogP of 6.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-hydroxy-5,5-dimethyl-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155015855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).