1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea

C53H87N3O18 — CID 145040940

IUPAC1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea
SMILESCNC(=O)NC1C(O)CC2(O)CC(O)CCCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(OC3C[C@@H](O)[C@@H](O)[C@H](C)O3)C(C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@@H]3OC[C@@H](O)[C@H](N)[C@@H]3O)CC1O2
InChIInChI=1S/C53H87N3O18/c1-31-19-16-14-12-10-8-6-7-9-11-13-15-17-22-39(72-51-49(66)46(54)42(63)30-69-51)26-43-47(56-52(67)55-5)41(62)29-53(68,74-43)28-36(58)21-18-20-35(57)23-37(59)24-38(60)25-44(64)70-33(3)32(2)50(31)73-45-27-40(61)48(65)34(4)71-45/h6-7,9,11-17,19,22,31-43,45-51,57-63,65-66,68H,8,10,18,20-21,23-30,54H2,1-5H3,(H2,55,56,67)/b7-6+,11-9+,14-12+,15-13+,19-16+,22-17+/t31?,32?,33?,34-,35?,36?,37?,38?,39?,40+,41?,42+,43?,45?,46-,47?,48-,49-,50?,51-,53?/m0/s1
InChIKeyAIAOCTNKHHUUJR-IPVOQOTNSA-N
MW1054.28 g/mol
LogP1.05
Rot. Bonds5

About 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea

1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea (PubChem CID 145040940) has the molecular formula C53H87N3O18 and a molecular weight of 1054.28 g/mol. Its IUPAC name is 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea
PubChem CID145040940
Molecular FormulaC53H87N3O18
Molecular Weight1054.28 g/mol
Exact Mass1053.60
IUPAC Name1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea
SMILESCNC(=O)NC1C(O)CC2(O)CC(O)CCCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(OC3C[C@@H](O)[C@@H](O)[C@H](C)O3)C(C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@@H]3OC[C@@H](O)[C@H](N)[C@@H]3O)CC1O2
InChIInChI=1S/C53H87N3O18/c1-31-19-16-14-12-10-8-6-7-9-11-13-15-17-22-39(72-51-49(66)46(54)42(63)30-69-51)26-43-47(56-52(67)55-5)41(62)29-53(68,74-43)28-36(58)21-18-20-35(57)23-37(59)24-38(60)25-44(64)70-33(3)32(2)50(31)73-45-27-40(61)48(65)34(4)71-45/h6-7,9,11-17,19,22,31-43,45-51,57-63,65-66,68H,8,10,18,20-21,23-30,54H2,1-5H3,(H2,55,56,67)/b7-6+,11-9+,14-12+,15-13+,19-16+,22-17+/t31?,32?,33?,34-,35?,36?,37?,38?,39?,40+,41?,42+,43?,45?,46-,47?,48-,49-,50?,51-,53?/m0/s1
InChIKeyAIAOCTNKHHUUJR-IPVOQOTNSA-N
XLogP1.05
TPSA341.90 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.28
LogP ≤ 51.05
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Analyze 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea?
The IUPAC name of 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea (CID 145040940) is 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea.
What is the SMILES notation for 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea?
The canonical SMILES for 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea is CNC(=O)NC1C(O)CC2(O)CC(O)CCCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(OC3C[C@@H](O)[C@@H](O)[C@H](C)O3)C(C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@@H]3OC[C@@H](O)[C@H](N)[C@@H]3O)CC1O2.
What is the InChIKey of 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea?
The InChIKey is AIAOCTNKHHUUJR-IPVOQOTNSA-N. The full InChI is InChI=1S/C53H87N3O18/c1-31-19-16-14-12-10-8-6-7-9-11-13-15-17-22-39(72-51-49(66)46(54)42(63)30-69-51)26-43-47(56-52(67)55-5)41(62)29-53(68,74-43)28-36(58)21-18-20-35(57)23-37(59)24-38(60)25-44(64)70-33(3)32(2)50(31)73-45-27-40(61)48(65)34(4)71-45/h6-7,9,11-17,19,22,31-43,45-51,57-63,65-66,68H,8,10,18,20-21,23-30,54H2,1-5H3,(H2,55,56,67)/b7-6+,11-9+,14-12+,15-13+,19-16+,22-17+/t31?,32?,33?,34-,35?,36?,37?,38?,39?,40+,41?,42+,43?,45?,46-,47?,48-,49-,50?,51-,53?/m0/s1.
What are the key properties of 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea?
1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea has a molecular weight of 1054.28 g/mol, XLogP of 1.05, 5 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(19E,21E,25E,27E,29E,31E)-33-[(2S,3S,4S,5S)-4-amino-3,5-dihydroxyoxan-2-yl]oxy-17-[(4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,7,9,11,37-hexahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaen-36-yl]-3-methylurea is sourced from PubChem (CID 145040940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).