N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide

C56H76N4O12 — CID 101410671

IUPACN-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
SMILESCONC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)NOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NOC)C2
InChIInChI=1S/C56H76N4O12/c1-53(2,3)41-21-33-17-35-23-42(54(4,5)6)25-37(50(35)70-30-46(62)58-66-14)19-39-27-44(56(10,11)12)28-40(52(39)72-32-48(64)60-68-16)20-38-26-43(55(7,8)9)24-36(51(38)71-31-47(63)59-67-15)18-34(22-41)49(33)69-29-45(61)57-65-13/h21-28H,17-20,29-32H2,1-16H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)
InChIKeyHNNAWIHFBSYZSQ-UHFFFAOYSA-N
MW997.24 g/mol
LogP7.78
Rot. Bonds16

About N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide

N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide (PubChem CID 101410671) has the molecular formula C56H76N4O12 and a molecular weight of 997.24 g/mol. Its IUPAC name is N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide.

Molecular Properties

Compound NameN-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
PubChem CID101410671
Molecular FormulaC56H76N4O12
Molecular Weight997.24 g/mol
Exact Mass996.55
IUPAC NameN-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
SMILESCONC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)NOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NOC)C2
InChIInChI=1S/C56H76N4O12/c1-53(2,3)41-21-33-17-35-23-42(54(4,5)6)25-37(50(35)70-30-46(62)58-66-14)19-39-27-44(56(10,11)12)28-40(52(39)72-32-48(64)60-68-16)20-38-26-43(55(7,8)9)24-36(51(38)71-31-47(63)59-67-15)18-34(22-41)49(33)69-29-45(61)57-65-13/h21-28H,17-20,29-32H2,1-16H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)
InChIKeyHNNAWIHFBSYZSQ-UHFFFAOYSA-N
XLogP7.78
TPSA190.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.24
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
The IUPAC name of N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide (CID 101410671) is N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide.
What is the SMILES notation for N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
The canonical SMILES for N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide is CONC(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)NOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NOC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)NOC)C2.
What is the InChIKey of N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
The InChIKey is HNNAWIHFBSYZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N4O12/c1-53(2,3)41-21-33-17-35-23-42(54(4,5)6)25-37(50(35)70-30-46(62)58-66-14)19-39-27-44(56(10,11)12)28-40(52(39)72-32-48(64)60-68-16)20-38-26-43(55(7,8)9)24-36(51(38)71-31-47(63)59-67-15)18-34(22-41)49(33)69-29-45(61)57-65-13/h21-28H,17-20,29-32H2,1-16H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64).
What are the key properties of N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide?
N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide has a molecular weight of 997.24 g/mol, XLogP of 7.78, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-(methoxyamino)-2-oxoethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide is sourced from PubChem (CID 101410671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).