(6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone

C40H68N12O12 — CID 57402155

About (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone

(6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone (PubChem CID 57402155) has the molecular formula C40H68N12O12 and a molecular weight of 909.06 g/mol. Its IUPAC name is (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone.

Molecular Properties

• Compound Name: (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone
• PubChem CID: 57402155
• Molecular Formula: C40H68N12O12
• Molecular Weight: 909.06 g/mol
• Exact Mass: 908.51
• IUPAC Name: (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H]2CCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O
• InChI: InChI=1S/C40H68N12O12/c1-21(2)31-39(63)47-25(19-53)35(59)45-23(9-5-7-13-41)33(57)44-18-30(56)52-16-12-28(52)38(62)50-32(22(3)4)40(64)48-26(20-54)36(60)46-24(10-6-8-14-42)34(58)43-17-29(55)51-15-11-27(51)37(61)49-31/h21-28,31-32,53-54H,5-20,41-42H2,1-4H3,(H,43,58)(H,44,57)(H,45,59)(H,46,60)(H,47,63)(H,48,64)(H,49,61)(H,50,62)/t23-,24-,25-,26-,27-,28-,31-,32-/m0/s1
• InChIKey: YEOSJXICOUQTGU-CNLVDLIBSA-N
• XLogP: -6.10
• TPSA: 365.92 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.06
LogP ≤ 5	-6.10
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone?

The IUPAC name of (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone (CID 57402155) is (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone.

What is the SMILES notation for (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone?

The canonical SMILES for (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone is CC(C)[C@@H]1NC(=O)[C@@H]2CCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O.

What is the InChIKey of (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone?

The InChIKey is YEOSJXICOUQTGU-CNLVDLIBSA-N. The full InChI is InChI=1S/C40H68N12O12/c1-21(2)31-39(63)47-25(19-53)35(59)45-23(9-5-7-13-41)33(57)44-18-30(56)52-16-12-28(52)38(62)50-32(22(3)4)40(64)48-26(20-54)36(60)46-24(10-6-8-14-42)34(58)43-17-29(55)51-15-11-27(51)37(61)49-31/h21-28,31-32,53-54H,5-20,41-42H2,1-4H3,(H,43,58)(H,44,57)(H,45,59)(H,46,60)(H,47,63)(H,48,64)(H,49,61)(H,50,62)/t23-,24-,25-,26-,27-,28-,31-,32-/m0/s1.

What are the key properties of (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone?

(6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone has a molecular weight of 909.06 g/mol, XLogP of -6.10, 12 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S,12S,15S,23S,26S,29S,32S)-6,23-bis(4-aminobutyl)-9,26-bis(hydroxymethyl)-12,29-di(propan-2-yl)-1,4,7,10,13,18,21,24,27,30-decazatricyclo[30.2.0.015,18]tetratriacontane-2,5,8,11,14,19,22,25,28,31-decone is sourced from PubChem (CID 57402155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).