methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate

C31H45NO6 — CID 163319673

IUPACmethyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)[C@@H]1C(=O)OC(=O)[C@@H]14
InChIInChI=1S/C31H45NO6/c1-16(2)13-20(25(33)37-7)32-28(36)30(6)11-8-10-29(5)21(30)9-12-31-15-19(17(3)4)18(14-22(29)31)23-24(31)27(35)38-26(23)34/h15-18,20-24H,8-14H2,1-7H3,(H,32,36)/t18-,20-,21+,22+,23+,24-,29-,30?,31-/m0/s1
InChIKeyGUQLAKIZARHBFS-DDZFLVGBSA-N
MW527.70 g/mol
LogP4.83
Rot. Bonds6

About methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate (PubChem CID 163319673) has the molecular formula C31H45NO6 and a molecular weight of 527.70 g/mol. Its IUPAC name is methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate
PubChem CID163319673
Molecular FormulaC31H45NO6
Molecular Weight527.70 g/mol
Exact Mass527.32
IUPAC Namemethyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)[C@@H]1C(=O)OC(=O)[C@@H]14
InChIInChI=1S/C31H45NO6/c1-16(2)13-20(25(33)37-7)32-28(36)30(6)11-8-10-29(5)21(30)9-12-31-15-19(17(3)4)18(14-22(29)31)23-24(31)27(35)38-26(23)34/h15-18,20-24H,8-14H2,1-7H3,(H,32,36)/t18-,20-,21+,22+,23+,24-,29-,30?,31-/m0/s1
InChIKeyGUQLAKIZARHBFS-DDZFLVGBSA-N
XLogP4.83
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.70
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

(1S,4S,5R,9R,10S,12R,13R,17S)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98121905
(1S,4S,5R,9R,10S,12S,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 98657299
(1S,4S,5R,9R,10S,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 95370869
2,3-bis[(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)oxy]propyl 5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
CID 102304664
methyl (2S)-2-[[(1S,4R,5R,9R,10R,12R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]propanoate
CID 122190717
methyl 3-(5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 137332338
methyl (2R)-2-[[(1S,4R,9R,10R,12R,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carbonyl]amino]-3-methylbutanoate
CID 163319708
methyl (1S,4S,5R,9R,10S,12S,13R,18S)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylate
CID 100882342
(1-benzyltriazol-4-yl)methyl (1S,4R,5R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylate
CID 155814841
(1S,4R,5R,9R,10S,12S,13R,18R)-5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icosa-15,19-diene-5-carboxylic acid
CID 98657022
5,9-dimethyl-15-(2-methylpropyl)-14,16-dioxo-19-propan-2-yl-15-azapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carboxylic acid
CID 5322210
5,9-dimethyl-14,17-dioxo-20-propan-2-ylpentacyclo[10.6.2.01,10.04,9.013,18]icos-19-ene-5-carboxylate
CID 3301724

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate (CID 163319673) is methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C1(C)CCC[C@]2(C)[C@H]3C[C@H]4C(C(C)C)=C[C@]3(CC[C@@H]12)[C@@H]1C(=O)OC(=O)[C@@H]14.
What is the InChIKey of methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate?
The InChIKey is GUQLAKIZARHBFS-DDZFLVGBSA-N. The full InChI is InChI=1S/C31H45NO6/c1-16(2)13-20(25(33)37-7)32-28(36)30(6)11-8-10-29(5)21(30)9-12-31-15-19(17(3)4)18(14-22(29)31)23-24(31)27(35)38-26(23)34/h15-18,20-24H,8-14H2,1-7H3,(H,32,36)/t18-,20-,21+,22+,23+,24-,29-,30?,31-/m0/s1.
What are the key properties of methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate has a molecular weight of 527.70 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(1S,4R,9R,10R,12R,13R,17R)-5,9-dimethyl-14,16-dioxo-19-propan-2-yl-15-oxapentacyclo[10.5.2.01,10.04,9.013,17]nonadec-18-ene-5-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 163319673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).