methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate

C37H53N3O5 — CID 118736975

About methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate

methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate (PubChem CID 118736975) has the molecular formula C37H53N3O5 and a molecular weight of 619.85 g/mol. Its IUPAC name is methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate
• PubChem CID: 118736975
• Molecular Formula: C37H53N3O5
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.40
• IUPAC Name: methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C37H53N3O5/c1-22(2)24-11-14-37(32(43)40-20-29(42)44-8)16-15-35(6)25(30(24)37)9-10-28-33(4)19-26-31(39-18-17-38-26)34(5,21-45-23(3)41)27(33)12-13-36(28,35)7/h17-18,24-25,27-28,30H,1,9-16,19-21H2,2-8H3,(H,40,43)/t24-,25+,27+,28+,30+,33-,34-,35+,36+,37-/m0/s1
• InChIKey: WTEPOGQSWDXJEG-WFCPWEQLSA-N
• XLogP: 5.98
• TPSA: 107.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate?

The IUPAC name of methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate (CID 118736975) is methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate?

The canonical SMILES for methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate is C=C(C)[C@@H]1CC[C@]2(C(=O)NCC(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(COC(C)=O)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate?

The InChIKey is WTEPOGQSWDXJEG-WFCPWEQLSA-N. The full InChI is InChI=1S/C37H53N3O5/c1-22(2)24-11-14-37(32(43)40-20-29(42)44-8)16-15-35(6)25(30(24)37)9-10-28-33(4)19-26-31(39-18-17-38-26)34(5,21-45-23(3)41)27(33)12-13-36(28,35)7/h17-18,24-25,27-28,30H,1,9-16,19-21H2,2-8H3,(H,40,43)/t24-,25+,27+,28+,30+,33-,34-,35+,36+,37-/m0/s1.

What are the key properties of methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate?

methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate has a molecular weight of 619.85 g/mol, XLogP of 5.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(1R,2R,10S,11R,14R,15R,18S,21R,22R,23R)-10-(acetyloxymethyl)-2,10,14,15-tetramethyl-21-prop-1-en-2-yl-5,8-diazahexacyclo[12.11.0.02,11.04,9.015,23.018,22]pentacosa-4,6,8-triene-18-carbonyl]amino]acetate is sourced from PubChem (CID 118736975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).