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

C49H57N5O14 — CID 171703267

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

(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-13-carboxamide (PubChem CID 171703267) has the molecular formula C49H57N5O14 and a molecular weight of 940.02 g/mol. Its IUPAC name is (7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-13-carboxamide.

Molecular Properties

• Compound Name: (7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-13-carboxamide
• PubChem CID: 171703267
• Molecular Formula: C49H57N5O14
• Molecular Weight: 940.02 g/mol
• Exact Mass: 939.39
• IUPAC Name: (7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-13-carboxamide
• SMILES: 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@@](O)(C(=O)NCc2cc(-c3ccccn3)no2)C1C)C4=O
• InChI: InChI=1S/C49H57N5O14/c1-24-12-11-13-25(2)46(61)52-37-38(54-17-20-65-21-18-54)43(59)34-35(42(37)58)41(57)27(4)44-36(34)45(60)48(7,67-44)66-19-15-33(64-8)28(5)49(63,29(6)40(56)26(3)39(24)55)47(62)51-23-30-22-32(53-68-30)31-14-9-10-16-50-31/h9-16,19,22,24,26,28-29,33,39-40,55-57,63H,17-18,20-21,23H2,1-8H3,(H,51,62)(H,52,61)/b12-11+,19-15+,25-13-/t24-,26+,28?,29+,33-,39-,40+,48-,49+/m0/s1
• InChIKey: GYGZYKUCBNNSGF-GVWDTMQLSA-N
• XLogP: 3.46
• TPSA: 269.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.02
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-13-carboxamide (CID 171703267) is (7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-13-carboxamide.

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

The canonical SMILES for (7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-13-carboxamide 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@@](O)(C(=O)NCc2cc(-c3ccccn3)no2)C1C)C4=O.

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

The InChIKey is GYGZYKUCBNNSGF-GVWDTMQLSA-N. The full InChI is InChI=1S/C49H57N5O14/c1-24-12-11-13-25(2)46(61)52-37-38(54-17-20-65-21-18-54)43(59)34-35(42(37)58)41(57)27(4)44-36(34)45(60)48(7,67-44)66-19-15-33(64-8)28(5)49(63,29(6)40(56)26(3)39(24)55)47(62)51-23-30-22-32(53-68-30)31-14-9-10-16-50-31/h9-16,19,22,24,26,28-29,33,39-40,55-57,63H,17-18,20-21,23H2,1-8H3,(H,51,62)(H,52,61)/b12-11+,19-15+,25-13-/t24-,26+,28?,29+,33-,39-,40+,48-,49+/m0/s1.

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

(7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-13-carboxamide has a molecular weight of 940.02 g/mol, XLogP of 3.46, 6 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,9E,11S,13S,14R,15R,16R,17S,18S,19E,21Z)-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-morpholin-4-yl-6,23,27,29-tetraoxo-N-[(3-pyridin-2-yl-1,2-oxazol-5-yl)methyl]-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-13-carboxamide is sourced from PubChem (CID 171703267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).