[(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate

C49H57N5O14 — CID 23267551

IUPAC[(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(=O)NCc2cc(-c3ccccn3)no2)[C@@H]1C)C4=O
InChIInChI=1S/C49H57N5O14/c1-24-12-11-13-25(2)47(61)52-37-38(54-17-20-64-21-18-54)43(59)34-35(42(37)58)41(57)29(6)45-36(34)46(60)49(7,67-45)65-19-15-33(63-8)26(3)44(28(5)40(56)27(4)39(24)55)66-48(62)51-23-30-22-32(53-68-30)31-14-9-10-16-50-31/h9-16,19,22,24,26-28,33,39-40,44,55-57H,17-18,20-21,23H2,1-8H3,(H,51,62)(H,52,61)/b12-11+,19-15+,25-13-/t24-,26-,27-,28-,33+,39-,40-,44+,49+/m1/s1
InChIKeyPEYIMIKUXHGUNP-FOXCVJGWSA-N
MW940.02 g/mol
LogP4.70
Rot. Bonds6

About [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate

[(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate (PubChem CID 23267551) has the molecular formula C49H57N5O14 and a molecular weight of 940.02 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Name[(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate
PubChem CID23267551
Molecular FormulaC49H57N5O14
Molecular Weight940.02 g/mol
Exact Mass939.39
IUPAC Name[(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate
SMILESCO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(=O)NCc2cc(-c3ccccn3)no2)[C@@H]1C)C4=O
InChIInChI=1S/C49H57N5O14/c1-24-12-11-13-25(2)47(61)52-37-38(54-17-20-64-21-18-54)43(59)34-35(42(37)58)41(57)29(6)45-36(34)46(60)49(7,67-45)65-19-15-33(63-8)26(3)44(28(5)40(56)27(4)39(24)55)66-48(62)51-23-30-22-32(53-68-30)31-14-9-10-16-50-31/h9-16,19,22,24,26-28,33,39-40,44,55-57H,17-18,20-21,23H2,1-8H3,(H,51,62)(H,52,61)/b12-11+,19-15+,25-13-/t24-,26-,27-,28-,33+,39-,40-,44+,49+/m1/s1
InChIKeyPEYIMIKUXHGUNP-FOXCVJGWSA-N
XLogP4.70
TPSA258.41 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.02
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate?
The IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate (CID 23267551) is [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate.
What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate?
The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate is CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCOCC2)=C(NC(=O)/C(C)=C\C=C\[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](OC(=O)NCc2cc(-c3ccccn3)no2)[C@@H]1C)C4=O.
What is the InChIKey of [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate?
The InChIKey is PEYIMIKUXHGUNP-FOXCVJGWSA-N. The full InChI is InChI=1S/C49H57N5O14/c1-24-12-11-13-25(2)47(61)52-37-38(54-17-20-64-21-18-54)43(59)34-35(42(37)58)41(57)29(6)45-36(34)46(60)49(7,67-45)65-19-15-33(63-8)26(3)44(28(5)40(56)27(4)39(24)55)66-48(62)51-23-30-22-32(53-68-30)31-14-9-10-16-50-31/h9-16,19,22,24,26-28,33,39-40,44,55-57H,17-18,20-21,23H2,1-8H3,(H,51,62)(H,52,61)/b12-11+,19-15+,25-13-/t24-,26-,27-,28-,33+,39-,40-,44+,49+/m1/s1.
What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate?
[(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate has a molecular weight of 940.02 g/mol, XLogP of 4.70, 6 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,9E,11S,12R,13R,14R,15R,16R,17R,18R,19E,21Z)-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]carbamate is sourced from PubChem (CID 23267551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).