[2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate

C36H51N3O8 — CID 70942723

IUPAC[2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate
SMILESCN1CCN(C(=O)NCC(=O)OCC(=O)[C@@]23O[C@H](C4CCCCC4)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]23C)CC1
InChIInChI=1S/C36H51N3O8/c1-34-12-11-24(40)17-23(34)9-10-25-26-18-29-36(35(26,2)19-27(41)31(25)34,47-32(46-29)22-7-5-4-6-8-22)28(42)21-45-30(43)20-37-33(44)39-15-13-38(3)14-16-39/h11-12,17,22,25-27,29,31-32,41H,4-10,13-16,18-21H2,1-3H3,(H,37,44)/t25-,26-,27?,29+,31?,32+,34-,35-,36+/m0/s1
InChIKeyNBUKZNRGAUDYOD-DBIVQLRMSA-N
MW653.82 g/mol
LogP3.00
Rot. Bonds6

About [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate

[2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate (PubChem CID 70942723) has the molecular formula C36H51N3O8 and a molecular weight of 653.82 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate
PubChem CID70942723
Molecular FormulaC36H51N3O8
Molecular Weight653.82 g/mol
Exact Mass653.37
IUPAC Name[2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate
SMILESCN1CCN(C(=O)NCC(=O)OCC(=O)[C@@]23O[C@H](C4CCCCC4)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]23C)CC1
InChIInChI=1S/C36H51N3O8/c1-34-12-11-24(40)17-23(34)9-10-25-26-18-29-36(35(26,2)19-27(41)31(25)34,47-32(46-29)22-7-5-4-6-8-22)28(42)21-45-30(43)20-37-33(44)39-15-13-38(3)14-16-39/h11-12,17,22,25-27,29,31-32,41H,4-10,13-16,18-21H2,1-3H3,(H,37,44)/t25-,26-,27?,29+,31?,32+,34-,35-,36+/m0/s1
InChIKeyNBUKZNRGAUDYOD-DBIVQLRMSA-N
XLogP3.00
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.82
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate?
The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate (CID 70942723) is [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate.
What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate?
The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate is CN1CCN(C(=O)NCC(=O)OCC(=O)[C@@]23O[C@H](C4CCCCC4)O[C@@H]2C[C@H]2[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@@]23C)CC1.
What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate?
The InChIKey is NBUKZNRGAUDYOD-DBIVQLRMSA-N. The full InChI is InChI=1S/C36H51N3O8/c1-34-12-11-24(40)17-23(34)9-10-25-26-18-29-36(35(26,2)19-27(41)31(25)34,47-32(46-29)22-7-5-4-6-8-22)28(42)21-45-30(43)20-37-33(44)39-15-13-38(3)14-16-39/h11-12,17,22,25-27,29,31-32,41H,4-10,13-16,18-21H2,1-3H3,(H,37,44)/t25-,26-,27?,29+,31?,32+,34-,35-,36+/m0/s1.
What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate?
[2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate has a molecular weight of 653.82 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,6R,8S,9S,11S,13R)-6-cyclohexyl-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2-[(4-methylpiperazine-1-carbonyl)amino]acetate is sourced from PubChem (CID 70942723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).