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

C47H73NO16 — CID 122427936

IUPAC(1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)CC[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)C(C2)O3)C(O)C(N)C1O
InChIInChI=1S/C47H73NO16/c1-28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36(63-46-44(57)41(48)43(56)31(4)62-46)25-38-40(45(58)59)37(53)27-47(60,64-38)26-34(51)22-20-32(49)19-21-33(50)23-35(52)24-39(54)61-30(3)29(2)42(28)55/h5-18,28-38,40-44,46,49-53,55-57,60H,19-27,48H2,1-4H3,(H,58,59)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t28-,29-,30-,31?,32+,33+,34-,35+,36-,37-,38?,40+,41?,42+,43?,44?,46?,47+/m0/s1
InChIKeyBBKVBYQQERSFPP-HKVGLRDXSA-N
MW908.09 g/mol
LogP1.74
Rot. Bonds3

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

(1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (PubChem CID 122427936) has the molecular formula C47H73NO16 and a molecular weight of 908.09 g/mol. Its IUPAC name is (1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid
PubChem CID122427936
Molecular FormulaC47H73NO16
Molecular Weight908.09 g/mol
Exact Mass907.49
IUPAC Name(1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)CC[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)C(C2)O3)C(O)C(N)C1O
InChIInChI=1S/C47H73NO16/c1-28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36(63-46-44(57)41(48)43(56)31(4)62-46)25-38-40(45(58)59)37(53)27-47(60,64-38)26-34(51)22-20-32(49)19-21-33(50)23-35(52)24-39(54)61-30(3)29(2)42(28)55/h5-18,28-38,40-44,46,49-53,55-57,60H,19-27,48H2,1-4H3,(H,58,59)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t28-,29-,30-,31?,32+,33+,34-,35+,36-,37-,38?,40+,41?,42+,43?,44?,46?,47+/m0/s1
InChIKeyBBKVBYQQERSFPP-HKVGLRDXSA-N
XLogP1.74
TPSA299.38 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.09
LogP ≤ 51.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze (1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid (CID 122427936) is (1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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](O)[C@@H](C)[C@H](C)OC(=O)C[C@H](O)C[C@H](O)CC[C@@H](O)CC[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)O)C(C2)O3)C(O)C(N)C1O.
What is the InChIKey of (1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
The InChIKey is BBKVBYQQERSFPP-HKVGLRDXSA-N. The full InChI is InChI=1S/C47H73NO16/c1-28-17-15-13-11-9-7-5-6-8-10-12-14-16-18-36(63-46-44(57)41(48)43(56)31(4)62-46)25-38-40(45(58)59)37(53)27-47(60,64-38)26-34(51)22-20-32(49)19-21-33(50)23-35(52)24-39(54)61-30(3)29(2)42(28)55/h5-18,28-38,40-44,46,49-53,55-57,60H,19-27,48H2,1-4H3,(H,58,59)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t28-,29-,30-,31?,32+,33+,34-,35+,36-,37-,38?,40+,41?,42+,43?,44?,46?,47+/m0/s1.
What are the key properties of (1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid?
(1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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 908.09 g/mol, XLogP of 1.74, 3 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,36R,37S)-33-(4-amino-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,3,6,9,11,17,37-heptahydroxy-15,16,18-trimethyl-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 122427936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).