(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

C50H79NO18 — CID 174149194

IUPAC(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
SMILESCC1OC(OC2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NC(CO)CO)[C@H](C2)O3)C(O)CC1O
InChIInChI=1S/C50H79NO18/c1-30-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(68-49-42(60)25-40(58)33(4)67-49)24-44-46(48(64)51-34(28-52)29-53)43(61)27-50(65,69-44)26-37(56)22-41(59)39(57)20-19-35(54)21-36(55)23-45(62)66-32(3)31(2)47(30)63/h5-18,30-44,46-47,49,52-61,63,65H,19-29H2,1-4H3,(H,51,64)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t30-,31-,32-,33?,35+,36+,37-,38?,39+,40?,41+,42?,43-,44-,46+,47+,49?,50+/m0/s1
InChIKeyZZFYFLLTQVQLFM-YBUPGTTCSA-N
MW982.17 g/mol
LogP0.16
Rot. Bonds6

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (PubChem CID 174149194) has the molecular formula C50H79NO18 and a molecular weight of 982.17 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
PubChem CID174149194
Molecular FormulaC50H79NO18
Molecular Weight982.17 g/mol
Exact Mass981.53
IUPAC Name(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
SMILESCC1OC(OC2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NC(CO)CO)[C@H](C2)O3)C(O)CC1O
InChIInChI=1S/C50H79NO18/c1-30-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(68-49-42(60)25-40(58)33(4)67-49)24-44-46(48(64)51-34(28-52)29-53)43(61)27-50(65,69-44)26-37(56)22-41(59)39(57)20-19-35(54)21-36(55)23-45(62)66-32(3)31(2)47(30)63/h5-18,30-44,46-47,49,52-61,63,65H,19-29H2,1-4H3,(H,51,64)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t30-,31-,32-,33?,35+,36+,37-,38?,39+,40?,41+,42?,43-,44-,46+,47+,49?,50+/m0/s1
InChIKeyZZFYFLLTQVQLFM-YBUPGTTCSA-N
XLogP0.16
TPSA325.85 Ų
H-Bond Donors13
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.17
LogP ≤ 50.16
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1018

Analyze (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?
The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide (CID 174149194) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide.
What is the SMILES notation for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?
The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is CC1OC(OC2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)NC(CO)CO)[C@H](C2)O3)C(O)CC1O.
What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?
The InChIKey is ZZFYFLLTQVQLFM-YBUPGTTCSA-N. The full InChI is InChI=1S/C50H79NO18/c1-30-17-15-13-11-9-7-5-6-8-10-12-14-16-18-38(68-49-42(60)25-40(58)33(4)67-49)24-44-46(48(64)51-34(28-52)29-53)43(61)27-50(65,69-44)26-37(56)22-41(59)39(57)20-19-35(54)21-36(55)23-45(62)66-32(3)31(2)47(30)63/h5-18,30-44,46-47,49,52-61,63,65H,19-29H2,1-4H3,(H,51,64)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t30-,31-,32-,33?,35+,36+,37-,38?,39+,40?,41+,42?,43-,44-,46+,47+,49?,50+/m0/s1.
What are the key properties of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide?
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide has a molecular weight of 982.17 g/mol, XLogP of 0.16, 6 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,35S,36R,37S)-33-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-N-(1,3-dihydroxypropan-2-yl)-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide is sourced from PubChem (CID 174149194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).