(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

C49H77NO14 — CID 159857032

IUPAC(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILESCC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](C)[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@@H]3C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)C(O)C(N)C1C
InChIInChI=1S/C49H77NO14/c1-29-19-17-15-13-11-9-7-8-10-12-14-16-18-20-38(64-49-47(58)46(50)32(4)34(6)62-49)28-43-45(48(59)60)42(56)27-39(63-43)24-37(53)25-41(55)40(54)22-21-35(51)23-36(52)26-44(57)61-33(5)31(3)30(29)2/h7-20,29-43,45-47,49,51-56,58H,21-28,50H2,1-6H3,(H,59,60)/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t29-,30+,31+,32?,33-,34?,35+,36+,37+,38-,39+,40+,41+,42-,43-,45+,46?,47?,49?/m0/s1
InChIKeyRBIYQMGWAUKWDG-QSZIUXFVSA-N
MW904.15 g/mol
LogP3.94
Rot. Bonds3

About (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid

(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 159857032) has the molecular formula C49H77NO14 and a molecular weight of 904.15 g/mol. Its IUPAC name is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.

Molecular Properties

Compound Name(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
PubChem CID159857032
Molecular FormulaC49H77NO14
Molecular Weight904.15 g/mol
Exact Mass903.53
IUPAC Name(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
SMILESCC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](C)[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@@H]3C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)C(O)C(N)C1C
InChIInChI=1S/C49H77NO14/c1-29-19-17-15-13-11-9-7-8-10-12-14-16-18-20-38(64-49-47(58)46(50)32(4)34(6)62-49)28-43-45(48(59)60)42(56)27-39(63-43)24-37(53)25-41(55)40(54)22-21-35(51)23-36(52)26-44(57)61-33(5)31(3)30(29)2/h7-20,29-43,45-47,49,51-56,58H,21-28,50H2,1-6H3,(H,59,60)/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t29-,30+,31+,32?,33-,34?,35+,36+,37+,38-,39+,40+,41+,42-,43-,45+,46?,47?,49?/m0/s1
InChIKeyRBIYQMGWAUKWDG-QSZIUXFVSA-N
XLogP3.94
TPSA258.92 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.15
LogP ≤ 53.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid 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,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The IUPAC name of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 159857032) is (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid.
What is the SMILES notation for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The canonical SMILES for (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is CC1OC(O[C@H]2/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)[C@@H](C)[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@@H]3C[C@H](O)[C@@H](C(=O)O)[C@H](C2)O3)C(O)C(N)C1C.
What is the InChIKey of (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The InChIKey is RBIYQMGWAUKWDG-QSZIUXFVSA-N. The full InChI is InChI=1S/C49H77NO14/c1-29-19-17-15-13-11-9-7-8-10-12-14-16-18-20-38(64-49-47(58)46(50)32(4)34(6)62-49)28-43-45(48(59)60)42(56)27-39(63-43)24-37(53)25-41(55)40(54)22-21-35(51)23-36(52)26-44(57)61-33(5)31(3)30(29)2/h7-20,29-43,45-47,49,51-56,58H,21-28,50H2,1-6H3,(H,59,60)/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t29-,30+,31+,32?,33-,34?,35+,36+,37+,38-,39+,40+,41+,42-,43-,45+,46?,47?,49?/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,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
(1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid has a molecular weight of 904.15 g/mol, XLogP of 3.94, 3 rotatable bonds, 9 hydrogen bond donors, and 14 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,33R,35S,36R,37S)-33-(4-amino-3-hydroxy-5,6-dimethyloxan-2-yl)oxy-3,5,6,9,11,37-hexahydroxy-15,16,17,18-tetramethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid is sourced from PubChem (CID 159857032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).