(3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

C30H53N5O7 — CID 95224717

About (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone

(3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (PubChem CID 95224717) has the molecular formula C30H53N5O7 and a molecular weight of 595.78 g/mol. Its IUPAC name is (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

Molecular Properties

• Compound Name: (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• PubChem CID: 95224717
• Molecular Formula: C30H53N5O7
• Molecular Weight: 595.78 g/mol
• Exact Mass: 595.39
• IUPAC Name: (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES: CCCCCCC[C@@H]1OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H]1C
• InChI: InChI=1S/C30H53N5O7/c1-9-10-11-12-13-14-23-19(6)26(37)31-16-24(36)32-20(7)27(38)33-21(8)28(39)35-25(18(4)5)29(40)34-22(15-17(2)3)30(41)42-23/h17-23,25H,9-16H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)(H,34,40)(H,35,39)/t19-,20+,21+,22+,23-,25+/m0/s1
• InChIKey: GZSNCOSMKGVUER-KTMWKADFSA-N
• XLogP: 1.71
• TPSA: 171.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.78
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The IUPAC name of (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone (CID 95224717) is (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone.

What is the SMILES notation for (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The canonical SMILES for (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is CCCCCCC[C@@H]1OC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H]1C.

What is the InChIKey of (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

The InChIKey is GZSNCOSMKGVUER-KTMWKADFSA-N. The full InChI is InChI=1S/C30H53N5O7/c1-9-10-11-12-13-14-23-19(6)26(37)31-16-24(36)32-20(7)27(38)33-21(8)28(39)35-25(18(4)5)29(40)34-22(15-17(2)3)30(41)42-23/h17-23,25H,9-16H2,1-8H3,(H,31,37)(H,32,36)(H,33,38)(H,34,40)(H,35,39)/t19-,20+,21+,22+,23-,25+/m0/s1.

What are the key properties of (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone?

(3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone has a molecular weight of 595.78 g/mol, XLogP of 1.71, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,9R,12R,18S,19S)-19-heptyl-9,12,18-trimethyl-3-(2-methylpropyl)-6-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 95224717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).