benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate (PubChem CID 174174655) has the molecular formula C42H56N2O2 and a molecular weight of 620.92 g/mol. Its IUPAC name is benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate
PubChem CID	174174655
Molecular Formula	C42H56N2O2
Molecular Weight	620.92 g/mol
Exact Mass	620.43
IUPAC Name	benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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(C7CC7)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/C42H56N2O2/c1-26-17-20-42(37(45)46-25-28-11-9-8-10-12-28)22-21-40(6)31(34(42)27(26)2)15-16-33-39(5)23-30-24-43-36(29-13-14-29)44-35(30)38(3,4)32(39)18-19-41(33,40)7/h8-12,15,24,26-27,29,32-34H,13-14,16-23,25H2,1-7H3/t26-,27-,32+,33-,34-,39+,40+,41-,42-/m0/s1
InChIKey	LMHWWLZHIVIIGK-OCHYZGPZSA-N
XLogP	9.77
TPSA	52.08 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	4
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.92
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4,6,8,24-tetraene-18-carboxylate (CID 174174655) is benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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(C7CC7)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)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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 LMHWWLZHIVIIGK-OCHYZGPZSA-N. The full InChI is InChI=1S/C42H56N2O2/c1-26-17-20-42(37(45)46-25-28-11-9-8-10-12-28)22-21-40(6)31(34(42)27(26)2)15-16-33-39(5)23-30-24-43-36(29-13-14-29)44-35(30)38(3,4)32(39)18-19-41(33,40)7/h8-12,15,24,26-27,29,32-34H,13-14,16-23,25H2,1-7H3/t26-,27-,32+,33-,34-,39+,40+,41-,42-/m0/s1.

What are the key properties of benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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 620.92 g/mol, XLogP of 9.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-7-cyclopropyl-2,10,10,14,15,21,22-heptamethyl-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 174174655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).