N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide

C28H39ClN2O6 — CID 166933332

IUPACN-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)OC1[C@H](C)C(O)CC(NC=O)C(OC)/C=C/C=C(\C)C2
InChIInChI=1S/C28H39ClN2O6/c1-17-8-7-9-23(35-5)20(30-16-32)15-22(33)18(2)27-28(3,37-27)11-10-25(34)31(4)21-13-19(12-17)14-24(36-6)26(21)29/h7-9,13-14,16,18,20,22-23,27,33H,10-12,15H2,1-6H3,(H,30,32)/b9-7+,17-8+/t18-,20?,22?,23?,27?,28+/m1/s1
InChIKeyZVAJOAXFKPORTP-YHQUNSPVSA-N
MW535.08 g/mol
LogP3.82
Rot. Bonds4

About N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide

N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide (PubChem CID 166933332) has the molecular formula C28H39ClN2O6 and a molecular weight of 535.08 g/mol. Its IUPAC name is N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide.

Molecular Properties

Compound NameN-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide
PubChem CID166933332
Molecular FormulaC28H39ClN2O6
Molecular Weight535.08 g/mol
Exact Mass534.25
IUPAC NameN-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide
SMILESCOc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)OC1[C@H](C)C(O)CC(NC=O)C(OC)/C=C/C=C(\C)C2
InChIInChI=1S/C28H39ClN2O6/c1-17-8-7-9-23(35-5)20(30-16-32)15-22(33)18(2)27-28(3,37-27)11-10-25(34)31(4)21-13-19(12-17)14-24(36-6)26(21)29/h7-9,13-14,16,18,20,22-23,27,33H,10-12,15H2,1-6H3,(H,30,32)/b9-7+,17-8+/t18-,20?,22?,23?,27?,28+/m1/s1
InChIKeyZVAJOAXFKPORTP-YHQUNSPVSA-N
XLogP3.82
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.08
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide?
The IUPAC name of N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide (CID 166933332) is N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide.
What is the SMILES notation for N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide?
The canonical SMILES for N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide is COc1cc2cc(c1Cl)N(C)C(=O)CC[C@]1(C)OC1[C@H](C)C(O)CC(NC=O)C(OC)/C=C/C=C(\C)C2.
What is the InChIKey of N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide?
The InChIKey is ZVAJOAXFKPORTP-YHQUNSPVSA-N. The full InChI is InChI=1S/C28H39ClN2O6/c1-17-8-7-9-23(35-5)20(30-16-32)15-22(33)18(2)27-28(3,37-27)11-10-25(34)31(4)21-13-19(12-17)14-24(36-6)26(21)29/h7-9,13-14,16,18,20,22-23,27,33H,10-12,15H2,1-6H3,(H,30,32)/b9-7+,17-8+/t18-,20?,22?,23?,27?,28+/m1/s1.
What are the key properties of N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide?
N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide has a molecular weight of 535.08 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6S,9R,14E,16E)-22-chloro-10-hydroxy-13,21-dimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-12-yl]formamide is sourced from PubChem (CID 166933332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).