benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate

About benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate

benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate (PubChem CID 174174783) has the molecular formula C43H59N3O3 and a molecular weight of 665.96 g/mol. Its IUPAC name is benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate.

Molecular Properties

Compound Name	benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
PubChem CID	174174783
Molecular Formula	C43H59N3O3
Molecular Weight	665.96 g/mol
Exact Mass	665.46
IUPAC Name	benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
SMILES	C[C@@H]1[C@H]2C3=CC[C@H]4[C@]5(C)Cc6cnc(N7CCOCC7)nc6C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCc2ccccc2)CC[C@@H]1C
InChI	InChI=1S/C43H59N3O3/c1-28-15-18-43(37(47)49-27-30-11-9-8-10-12-30)20-19-41(6)32(35(43)29(28)2)13-14-34-40(5)25-31-26-44-38(46-21-23-48-24-22-46)45-36(31)39(3,4)33(40)16-17-42(34,41)7/h8-13,26,28-29,33-35H,14-25,27H2,1-7H3/t28-,29-,33+,34-,35-,40+,41+,42-,43-/m0/s1
InChIKey	BMTKFSDBUWJDFY-YMBIRRLZSA-N
XLogP	8.73
TPSA	64.55 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.96
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate?

The IUPAC name of benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate (CID 174174783) is benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate.

What is the SMILES notation for benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate?

The canonical SMILES for benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate is C[C@@H]1[C@H]2C3=CC[C@H]4[C@]5(C)Cc6cnc(N7CCOCC7)nc6C(C)(C)[C@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCc2ccccc2)CC[C@@H]1C.

What is the InChIKey of benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate?

The InChIKey is BMTKFSDBUWJDFY-YMBIRRLZSA-N. The full InChI is InChI=1S/C43H59N3O3/c1-28-15-18-43(37(47)49-27-30-11-9-8-10-12-30)20-19-41(6)32(35(43)29(28)2)13-14-34-40(5)25-31-26-44-38(46-21-23-48-24-22-46)45-36(31)39(3,4)33(40)16-17-42(34,41)7/h8-13,26,28-29,33-35H,14-25,27H2,1-7H3/t28-,29-,33+,34-,35-,40+,41+,42-,43-/m0/s1.

What are the key properties of benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate?

benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate has a molecular weight of 665.96 g/mol, XLogP of 8.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,10,10,14,15,21,22-heptamethyl-7-morpholin-4-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate is sourced from PubChem (CID 174174783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).