[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

C31H34N2O7 — CID 155535322

IUPAC[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESC=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H34N2O7/c1-15-17-8-9-21-30-14-38-27(36)23(30)29(2,3)11-10-22(30)39-28(37)31(21,24(15)34)25(17)40-26(35)19(32)12-16-13-33-20-7-5-4-6-18(16)20/h4-7,13,17,19,21-23,25,33H,1,8-12,14,32H2,2-3H3/t17-,19-,21-,22-,23+,25+,30+,31-/m0/s1
InChIKeyNXJKKVATFWCCQX-GEUGLVQDSA-N
MW546.62 g/mol
LogP3.01
Rot. Bonds4

About [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate

[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (PubChem CID 155535322) has the molecular formula C31H34N2O7 and a molecular weight of 546.62 g/mol. Its IUPAC name is [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
PubChem CID155535322
Molecular FormulaC31H34N2O7
Molecular Weight546.62 g/mol
Exact Mass546.24
IUPAC Name[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
SMILESC=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12
InChIInChI=1S/C31H34N2O7/c1-15-17-8-9-21-30-14-38-27(36)23(30)29(2,3)11-10-22(30)39-28(37)31(21,24(15)34)25(17)40-26(35)19(32)12-16-13-33-20-7-5-4-6-18(16)20/h4-7,13,17,19,21-23,25,33H,1,8-12,14,32H2,2-3H3/t17-,19-,21-,22-,23+,25+,30+,31-/m0/s1
InChIKeyNXJKKVATFWCCQX-GEUGLVQDSA-N
XLogP3.01
TPSA137.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate with MolForge

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Related Compounds

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ethyl 2-amino-3-(1H-indol-3-yl)propanoate chloride
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sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate (CID 155535322) is [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3OC(=O)[C@@H](N)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
The InChIKey is NXJKKVATFWCCQX-GEUGLVQDSA-N. The full InChI is InChI=1S/C31H34N2O7/c1-15-17-8-9-21-30-14-38-27(36)23(30)29(2,3)11-10-22(30)39-28(37)31(21,24(15)34)25(17)40-26(35)19(32)12-16-13-33-20-7-5-4-6-18(16)20/h4-7,13,17,19,21-23,25,33H,1,8-12,14,32H2,2-3H3/t17-,19-,21-,22-,23+,25+,30+,31-/m0/s1.
What are the key properties of [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate?
[(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate has a molecular weight of 546.62 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,8R,12S,13S,16S,19R)-7,7-dimethyl-17-methylidene-2,9,18-trioxo-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecan-19-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 155535322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).