1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea

C49H79N5O16 — CID 134462381

IUPAC1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea
SMILESCNC(=O)NC1[C@@H]2CC(OC3O[C@H](C)C(O)[C@H](N=C(N)N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)C(O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC(O)(C[C@@H]1O)O2
InChIInChI=1S/C49H79N5O16/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(69-46-45(64)42(53-47(50)51)44(63)31(4)68-46)25-39-41(54-48(65)52-5)38(60)27-49(66,70-39)26-34(57)23-37(59)36(58)21-20-32(55)22-33(56)24-40(61)67-30(3)29(2)43(28)62/h6-19,28-39,41-46,55-60,62-64,66H,20-27H2,1-5H3,(H4,50,51,53)(H2,52,54,65)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32?,33?,34?,35?,36?,37?,38-,39-,41?,42-,43?,44?,45-,46?,49?/m0/s1
InChIKeyWUEVTIALYBYSLK-XFRGCUMISA-N
MW994.19 g/mol
LogP-0.38
Rot. Bonds4

About 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea

1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea (PubChem CID 134462381) has the molecular formula C49H79N5O16 and a molecular weight of 994.19 g/mol. Its IUPAC name is 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea.

Molecular Properties

Compound Name1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea
PubChem CID134462381
Molecular FormulaC49H79N5O16
Molecular Weight994.19 g/mol
Exact Mass993.55
IUPAC Name1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea
SMILESCNC(=O)NC1[C@@H]2CC(OC3O[C@H](C)C(O)[C@H](N=C(N)N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)C(O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC(O)(C[C@@H]1O)O2
InChIInChI=1S/C49H79N5O16/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(69-46-45(64)42(53-47(50)51)44(63)31(4)68-46)25-39-41(54-48(65)52-5)38(60)27-49(66,70-39)26-34(57)23-37(59)36(58)21-20-32(55)22-33(56)24-40(61)67-30(3)29(2)43(28)62/h6-19,28-39,41-46,55-60,62-64,66H,20-27H2,1-5H3,(H4,50,51,53)(H2,52,54,65)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32?,33?,34?,35?,36?,37?,38-,39-,41?,42-,43?,44?,45-,46?,49?/m0/s1
InChIKeyWUEVTIALYBYSLK-XFRGCUMISA-N
XLogP-0.38
TPSA361.82 Ų
H-Bond Donors14
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.19
LogP ≤ 5-0.38
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea?
The IUPAC name of 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea (CID 134462381) is 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea.
What is the SMILES notation for 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea?
The canonical SMILES for 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea is CNC(=O)NC1[C@@H]2CC(OC3O[C@H](C)C(O)[C@H](N=C(N)N)[C@@H]3O)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](C)C(O)[C@@H](C)[C@H](C)OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC(O)(C[C@@H]1O)O2.
What is the InChIKey of 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea?
The InChIKey is WUEVTIALYBYSLK-XFRGCUMISA-N. The full InChI is InChI=1S/C49H79N5O16/c1-28-18-16-14-12-10-8-6-7-9-11-13-15-17-19-35(69-46-45(64)42(53-47(50)51)44(63)31(4)68-46)25-39-41(54-48(65)52-5)38(60)27-49(66,70-39)26-34(57)23-37(59)36(58)21-20-32(55)22-33(56)24-40(61)67-30(3)29(2)43(28)62/h6-19,28-39,41-46,55-60,62-64,66H,20-27H2,1-5H3,(H4,50,51,53)(H2,52,54,65)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t28-,29-,30-,31+,32?,33?,34?,35?,36?,37?,38-,39-,41?,42-,43?,44?,45-,46?,49?/m0/s1.
What are the key properties of 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea?
1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea has a molecular weight of 994.19 g/mol, XLogP of -0.38, 4 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(15S,16R,18S,19E,21E,23E,25E,27E,29E,31E,35S,37S)-33-[(3S,4S,6R)-4-(diaminomethylideneamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-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-heptaen-36-yl]-3-methylurea is sourced from PubChem (CID 134462381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).