methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate

methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate (PubChem CID 159913889) has the molecular formula C61H82N6O12 and a molecular weight of 1091.36 g/mol. Its IUPAC name is methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate.

Molecular Properties

Compound Name	methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate
PubChem CID	159913889
Molecular Formula	C61H82N6O12
Molecular Weight	1091.36 g/mol
Exact Mass	1090.60
IUPAC Name	methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate
SMILES	CCCCc1cc2cc(c1O)-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C
InChI	InChI=1S/C61H82N6O12/c1-16-17-18-40-32-42-33-45(52(40)70)44-30-38(19-24-49(44)77-28-27-63-58(75)79-61(11,12)13)31-46(56(73)76-15)66-54(71)35(2)29-48(69)51(42)67(14)55(72)41(25-26-62-57(74)78-60(8,9)10)34-47(68)50-36(3)64-53(65-37(50)4)39-20-22-43(23-21-39)59(5,6)7/h19-24,30,32-33,35,41,46,51,70H,16-18,25-29,31,34H2,1-15H3,(H,62,74)(H,63,75)(H,66,71)/t35-,41-,46+,51+/m1/s1
InChIKey	DMAMLGPQWFFEKL-DBFXTGQLSA-N
XLogP	9.79
TPSA	241.75 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	17
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.36
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate?

The IUPAC name of methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate (CID 159913889) is methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate.

What is the SMILES notation for methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate?

The canonical SMILES for methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate is CCCCc1cc2cc(c1O)-c1cc(ccc1OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)OC)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCNC(=O)OC(C)(C)C)CC(=O)c1c(C)nc(-c2ccc(C(C)(C)C)cc2)nc1C.

What is the InChIKey of methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate?

The InChIKey is DMAMLGPQWFFEKL-DBFXTGQLSA-N. The full InChI is InChI=1S/C61H82N6O12/c1-16-17-18-40-32-42-33-45(52(40)70)44-30-38(19-24-49(44)77-28-27-63-58(75)79-61(11,12)13)31-46(56(73)76-15)66-54(71)35(2)29-48(69)51(42)67(14)55(72)41(25-26-62-57(74)78-60(8,9)10)34-47(68)50-36(3)64-53(65-37(50)4)39-20-22-43(23-21-39)59(5,6)7/h19-24,30,32-33,35,41,46,51,70H,16-18,25-29,31,34H2,1-15H3,(H,62,74)(H,63,75)(H,66,71)/t35-,41-,46+,51+/m1/s1.

What are the key properties of methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate?

Where does this data come from?

All data for methyl (8S,11R,14S)-17-butyl-14-[[(2R)-4-[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidin-5-yl]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxobutanoyl]-methylamino]-18-hydroxy-11-methyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(19),2,4,6(20),15,17-hexaene-8-carboxylate is sourced from PubChem (CID 159913889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).