(1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone

C30H50N8O10S4 — CID 134836431

IUPAC(1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone
SMILESCN[C@@H]1COC(=O)[C@H](CSC)N(C)C(=O)[C@@H]2CSSC[C@@H](C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC)C(=O)NCC(=O)N2C)N(C)C(=O)CNC1=O
InChIInChI=1S/C30H50N8O10S4/c1-31-17-11-47-29(45)21(13-49-7)37(5)27(43)20-16-52-51-15-19(35(3)23(39)9-33-25(17)41)28(44)38(6)22(14-50-8)30(46)48-12-18(32-2)26(42)34-10-24(40)36(20)4/h17-22,31-32H,9-16H2,1-8H3,(H,33,41)(H,34,42)/t17-,18-,19+,20+,21+,22+/m1/s1
InChIKeyTVHKNELBCOBRJZ-PQQZDNAISA-N
MW811.04 g/mol
LogP-3.08
Rot. Bonds6

About (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone

(1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone (PubChem CID 134836431) has the molecular formula C30H50N8O10S4 and a molecular weight of 811.04 g/mol. Its IUPAC name is (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone.

Molecular Properties

Compound Name(1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone
PubChem CID134836431
Molecular FormulaC30H50N8O10S4
Molecular Weight811.04 g/mol
Exact Mass810.25
IUPAC Name(1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone
SMILESCN[C@@H]1COC(=O)[C@H](CSC)N(C)C(=O)[C@@H]2CSSC[C@@H](C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC)C(=O)NCC(=O)N2C)N(C)C(=O)CNC1=O
InChIInChI=1S/C30H50N8O10S4/c1-31-17-11-47-29(45)21(13-49-7)37(5)27(43)20-16-52-51-15-19(35(3)23(39)9-33-25(17)41)28(44)38(6)22(14-50-8)30(46)48-12-18(32-2)26(42)34-10-24(40)36(20)4/h17-22,31-32H,9-16H2,1-8H3,(H,33,41)(H,34,42)/t17-,18-,19+,20+,21+,22+/m1/s1
InChIKeyTVHKNELBCOBRJZ-PQQZDNAISA-N
XLogP-3.08
TPSA216.10 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.04
LogP ≤ 5-3.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone?
The IUPAC name of (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone (CID 134836431) is (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone.
What is the SMILES notation for (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone?
The canonical SMILES for (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone is CN[C@@H]1COC(=O)[C@H](CSC)N(C)C(=O)[C@@H]2CSSC[C@@H](C(=O)N(C)[C@@H](CSC)C(=O)OC[C@@H](NC)C(=O)NCC(=O)N2C)N(C)C(=O)CNC1=O.
What is the InChIKey of (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone?
The InChIKey is TVHKNELBCOBRJZ-PQQZDNAISA-N. The full InChI is InChI=1S/C30H50N8O10S4/c1-31-17-11-47-29(45)21(13-49-7)37(5)27(43)20-16-52-51-15-19(35(3)23(39)9-33-25(17)41)28(44)38(6)22(14-50-8)30(46)48-12-18(32-2)26(42)34-10-24(40)36(20)4/h17-22,31-32H,9-16H2,1-8H3,(H,33,41)(H,34,42)/t17-,18-,19+,20+,21+,22+/m1/s1.
What are the key properties of (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone?
(1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone has a molecular weight of 811.04 g/mol, XLogP of -3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,11R,14R,20R,24R)-2,12,15,25-tetramethyl-7,20-bis(methylamino)-11,24-bis(methylsulfanylmethyl)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontane-3,6,10,13,16,19,23,26-octone is sourced from PubChem (CID 134836431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).