3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal

C29H45N7O11 — CID 102287187

About 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal

3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal (PubChem CID 102287187) has the molecular formula C29H45N7O11 and a molecular weight of 667.72 g/mol. Its IUPAC name is 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal.

Molecular Properties

• Compound Name: 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal
• PubChem CID: 102287187
• Molecular Formula: C29H45N7O11
• Molecular Weight: 667.72 g/mol
• Exact Mass: 667.32
• IUPAC Name: 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)C=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C29H45N7O11/c1-14(2)8-17-25(43)35-23(15(3)4)28(46)30-10-22(41)31-20(13-39)29(47)36-7-5-6-21(36)27(45)34-19(12-38)26(44)33-18(24(42)32-17)9-16(40)11-37/h11,14-15,17-21,23,38-39H,5-10,12-13H2,1-4H3,(H,30,46)(H,31,41)(H,32,42)(H,33,44)(H,34,45)(H,35,43)/t17-,18-,19-,20-,21-,23-/m0/s1
• InChIKey: DBWBXRPCDUSYTG-JYAZKYGWSA-N
• XLogP: -4.62
• TPSA: 269.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	667.72
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal?

The IUPAC name of 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal (CID 102287187) is 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal.

What is the SMILES notation for 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal?

The canonical SMILES for 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal is CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)C=O)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal?

The InChIKey is DBWBXRPCDUSYTG-JYAZKYGWSA-N. The full InChI is InChI=1S/C29H45N7O11/c1-14(2)8-17-25(43)35-23(15(3)4)28(46)30-10-22(41)31-20(13-39)29(47)36-7-5-6-21(36)27(45)34-19(12-38)26(44)33-18(24(42)32-17)9-16(40)11-37/h11,14-15,17-21,23,38-39H,5-10,12-13H2,1-4H3,(H,30,46)(H,31,41)(H,32,42)(H,33,44)(H,34,45)(H,35,43)/t17-,18-,19-,20-,21-,23-/m0/s1.

What are the key properties of 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal?

3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal has a molecular weight of 667.72 g/mol, XLogP of -4.62, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,9S,12S,15S,18S,21S)-3,18-bis(hydroxymethyl)-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-15-yl]-2-oxopropanal is sourced from PubChem (CID 102287187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).