(6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

C20H32N4O6S — CID 23657268

IUPAC(6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O
InChIInChI=1S/C20H32N4O6S/c1-11(2)17-20(29)21-10-16(26)30-14(7-5-6-8-31)9-15(25)22-12(3)18(27)23-13(4)19(28)24-17/h5,7,11-14,17,31H,6,8-10H2,1-4H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b7-5+/t12-,13-,14-,17-/m1/s1
InChIKeyZUKSPXZKBQODPU-BLYWNKSJSA-N
MW456.57 g/mol
LogP-0.56
Rot. Bonds4

About (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone

(6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (PubChem CID 23657268) has the molecular formula C20H32N4O6S and a molecular weight of 456.57 g/mol. Its IUPAC name is (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.

Molecular Properties

Compound Name(6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
PubChem CID23657268
Molecular FormulaC20H32N4O6S
Molecular Weight456.57 g/mol
Exact Mass456.20
IUPAC Name(6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
SMILESCC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O
InChIInChI=1S/C20H32N4O6S/c1-11(2)17-20(29)21-10-16(26)30-14(7-5-6-8-31)9-15(25)22-12(3)18(27)23-13(4)19(28)24-17/h5,7,11-14,17,31H,6,8-10H2,1-4H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b7-5+/t12-,13-,14-,17-/m1/s1
InChIKeyZUKSPXZKBQODPU-BLYWNKSJSA-N
XLogP-0.56
TPSA142.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The IUPAC name of (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone (CID 23657268) is (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone.
What is the SMILES notation for (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The canonical SMILES for (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)CNC1=O.
What is the InChIKey of (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
The InChIKey is ZUKSPXZKBQODPU-BLYWNKSJSA-N. The full InChI is InChI=1S/C20H32N4O6S/c1-11(2)17-20(29)21-10-16(26)30-14(7-5-6-8-31)9-15(25)22-12(3)18(27)23-13(4)19(28)24-17/h5,7,11-14,17,31H,6,8-10H2,1-4H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b7-5+/t12-,13-,14-,17-/m1/s1.
What are the key properties of (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone?
(6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone has a molecular weight of 456.57 g/mol, XLogP of -0.56, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R,12R,16S)-9,12-dimethyl-6-propan-2-yl-16-[(E)-4-sulfanylbut-1-enyl]-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone is sourced from PubChem (CID 23657268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).