3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid

C43H43N3O13 — CID 162834422

IUPAC3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1c2ccc3c1O[C@H]1c4c(cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]5O)cc4-c4c[nH]c5ccccc45)O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31
InChIInChI=1S/C43H43N3O13/c1-53-38-27-11-10-23-32-28(14-20-8-6-19(7-9-20)12-13-54-27)56-29-16-21(15-24(33(29)39(32)58-37(23)38)25-18-46-26-5-3-2-4-22(25)26)55-43-36(52)34(50)35(51)40(59-43)41(42(44)45)57-31(49)17-30(47)48/h2-11,15-16,18,28,32,34-36,39-43,46,50-52H,12-14,17,44-45H2,1H3,(H,47,48)/t28-,32+,34-,35-,36+,39+,40-,41-,43+/m0/s1
InChIKeyWIVWVICUUCFDBS-AOHNHOCPSA-N
MW809.82 g/mol
LogP2.82
Rot. Bonds9

About 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid

3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid (PubChem CID 162834422) has the molecular formula C43H43N3O13 and a molecular weight of 809.82 g/mol. Its IUPAC name is 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
PubChem CID162834422
Molecular FormulaC43H43N3O13
Molecular Weight809.82 g/mol
Exact Mass809.28
IUPAC Name3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
SMILESCOc1c2ccc3c1O[C@H]1c4c(cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]5O)cc4-c4c[nH]c5ccccc45)O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31
InChIInChI=1S/C43H43N3O13/c1-53-38-27-11-10-23-32-28(14-20-8-6-19(7-9-20)12-13-54-27)56-29-16-21(15-24(33(29)39(32)58-37(23)38)25-18-46-26-5-3-2-4-22(25)26)55-43-36(52)34(50)35(51)40(59-43)41(42(44)45)57-31(49)17-30(47)48/h2-11,15-16,18,28,32,34-36,39-43,46,50-52H,12-14,17,44-45H2,1H3,(H,47,48)/t28-,32+,34-,35-,36+,39+,40-,41-,43+/m0/s1
InChIKeyWIVWVICUUCFDBS-AOHNHOCPSA-N
XLogP2.82
TPSA247.50 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.82
LogP ≤ 52.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid with MolForge

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Related Compounds

3-[2,2-diamino-1-[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163099266
3-oxo-3-[[3,4,5-trihydroxy-6-[[26-methoxy-9-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(23),5,7,9,13,15,17(26),21,24-nonaen-7-yl]oxy]oxan-2-yl]methoxy]propanoic acid
CID 162833774
3-[2,2-diamino-1-[6-[1-(6-amino-3-pyridinyl)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 162905645
3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
CID 162870616
3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(1H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163098690
3-[2,2-diamino-1-(30,31,32-trihydroxy-15,16-dimethoxy-13,22,26,28-tetraoxa-4-azanonacyclo[21.12.1.12,5.012,20.012,36.014,19.025,35.027,32.09,37]heptatriaconta-1(35),2,5,7,9(37),14(19),15,17,23(36),24-decaen-29-yl)ethoxy]-3-oxopropanoic acid
CID 162872190
3-[2,2-diamino-1-[3,4,5-trihydroxy-6-(6-hydroxy-9',10'-dimethoxyspiro[1,2,3a,7a-tetrahydroindene-3,6'-6a,11a-dihydro-[1]benzofuro[3,2-c]chromene]-3'-yl)oxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 162825918
3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(6H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163137783
3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4R,12R,13S,23R)-6-[[6-(hydroxymethyl)-4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl]methyl]-20-methoxy-13-phenyl-3,11,18-trioxapentacyclo[10.10.1.02,19.04,23.05,10]tricosa-1,5,7,9,19,21-hexaen-14-yn-8-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163126923
3-[2,2-diamino-1-[6-[9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclopentane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]ethoxy]-3-oxopropanoic acid
CID 163151844
3-[(1R)-1-[(2S,3S,4S,5R,6S)-6-[(6aS,11aR)-9,10-dimethoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)spiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
CID 163165348
3-[(1R)-2,2-diamino-1-[(3R,11R,12S,18S,20S,21S,22S,23R,25R,28R)-12-benzyl-21,22,23-trihydroxy-6-(2-hydroxyethoxy)-7-methoxy-28-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-4,13,17,19-tetraoxaheptacyclo[14.12.1.02,14.03,11.05,10.018,23.025,29]nonacosa-1,5(10),6,8,14,16(29)-hexaen-20-yl]ethoxy]-3-oxopropanoic acid
CID 162836008

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid (CID 162834422) is 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid is COc1c2ccc3c1O[C@H]1c4c(cc(O[C@@H]5O[C@H]([C@H](OC(=O)CC(=O)O)C(N)N)[C@@H](O)[C@H](O)[C@H]5O)cc4-c4c[nH]c5ccccc45)O[C@@H](Cc4ccc(cc4)CCO2)[C@@H]31.
What is the InChIKey of 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid?
The InChIKey is WIVWVICUUCFDBS-AOHNHOCPSA-N. The full InChI is InChI=1S/C43H43N3O13/c1-53-38-27-11-10-23-32-28(14-20-8-6-19(7-9-20)12-13-54-27)56-29-16-21(15-24(33(29)39(32)58-37(23)38)25-18-46-26-5-3-2-4-22(25)26)55-43-36(52)34(50)35(51)40(59-43)41(42(44)45)57-31(49)17-30(47)48/h2-11,15-16,18,28,32,34-36,39-43,46,50-52H,12-14,17,44-45H2,1H3,(H,47,48)/t28-,32+,34-,35-,36+,39+,40-,41-,43+/m0/s1.
What are the key properties of 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid?
3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid has a molecular weight of 809.82 g/mol, XLogP of 2.82, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-2,2-diamino-1-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(3S,11R,27R)-9-(1H-indol-3-yl)-26-methoxy-4,12,18-trioxahexacyclo[19.2.2.13,11.113,17.05,10.014,27]heptacosa-1(24),5,7,9,13,15,17(26),21(25),22-nonaen-7-yl]oxy]oxan-2-yl]ethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 162834422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).