tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

About tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 158626092) has the molecular formula C42H60N4O9S and a molecular weight of 797.03 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

Compound Name	tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
PubChem CID	158626092
Molecular Formula	C42H60N4O9S
Molecular Weight	797.03 g/mol
Exact Mass	796.41
IUPAC Name	tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
SMILES	CC(C)N1N=C(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2ccccc2C1O
InChI	InChI=1S/C42H60N4O9S/c1-25(2)46-38(50)31-16-12-11-15-30(31)36(43-46)54-29-20-33-34(47)23-42(39(51)44-56(52,53)41(8)17-18-41)22-28(42)14-10-9-13-26(3)19-27(4)32(37(49)45(33)24-29)21-35(48)55-40(5,6)7/h10-12,14-16,25-29,32-33,38,50H,9,13,17-24H2,1-8H3,(H,44,51)/b14-10-/t26-,27-,28-,29-,32+,33+,38?,42-/m1/s1
InChIKey	DVCJZSGBNQNXOC-VNQKWGRPSA-N
XLogP	5.37
TPSA	171.98 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	56
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.03
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158626092) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)N1N=C(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)c2ccccc2C1O.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is DVCJZSGBNQNXOC-VNQKWGRPSA-N. The full InChI is InChI=1S/C42H60N4O9S/c1-25(2)46-38(50)31-16-12-11-15-30(31)36(43-46)54-29-20-33-34(47)23-42(39(51)44-56(52,53)41(8)17-18-41)22-28(42)14-10-9-13-26(3)19-27(4)32(37(49)45(33)24-29)21-35(48)55-40(5,6)7/h10-12,14-16,25-29,32-33,38,50H,9,13,17-24H2,1-8H3,(H,44,51)/b14-10-/t26-,27-,28-,29-,32+,33+,38?,42-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 797.03 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[(4-hydroxy-3-propan-2-yl-4H-phthalazin-1-yl)oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 158626092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).