(3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone

C37H54N8O9 — CID 53359111

IUPAC(3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C37H54N8O9/c1-20(2)17-25-33(50)39-22(4)32(49)43-30(23(5)46)35(52)42-26(18-24-11-7-6-8-12-24)36(53)45-16-10-14-28(45)37(54)44-15-9-13-27(44)34(51)40-21(3)31(48)38-19-29(47)41-25/h6-8,11-12,20-23,25-28,30,46H,9-10,13-19H2,1-5H3,(H,38,48)(H,39,50)(H,40,51)(H,41,47)(H,42,52)(H,43,49)/t21-,22-,23+,25-,26-,27-,28-,30-/m0/s1
InChIKeyCKRIPUNIGXPSBL-KHWWGHEUSA-N
MW754.89 g/mol
LogP-1.77
Rot. Bonds5

About (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone

(3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone (PubChem CID 53359111) has the molecular formula C37H54N8O9 and a molecular weight of 754.89 g/mol. Its IUPAC name is (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone.

Molecular Properties

Compound Name(3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone
PubChem CID53359111
Molecular FormulaC37H54N8O9
Molecular Weight754.89 g/mol
Exact Mass754.40
IUPAC Name(3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone
SMILESCC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C37H54N8O9/c1-20(2)17-25-33(50)39-22(4)32(49)43-30(23(5)46)35(52)42-26(18-24-11-7-6-8-12-24)36(53)45-16-10-14-28(45)37(54)44-15-9-13-27(44)34(51)40-21(3)31(48)38-19-29(47)41-25/h6-8,11-12,20-23,25-28,30,46H,9-10,13-19H2,1-5H3,(H,38,48)(H,39,50)(H,40,51)(H,41,47)(H,42,52)(H,43,49)/t21-,22-,23+,25-,26-,27-,28-,30-/m0/s1
InChIKeyCKRIPUNIGXPSBL-KHWWGHEUSA-N
XLogP-1.77
TPSA235.45 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.89
LogP ≤ 5-1.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone?
The IUPAC name of (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone (CID 53359111) is (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone.
What is the SMILES notation for (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone?
The canonical SMILES for (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone is CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone?
The InChIKey is CKRIPUNIGXPSBL-KHWWGHEUSA-N. The full InChI is InChI=1S/C37H54N8O9/c1-20(2)17-25-33(50)39-22(4)32(49)43-30(23(5)46)35(52)42-26(18-24-11-7-6-8-12-24)36(53)45-16-10-14-28(45)37(54)44-15-9-13-27(44)34(51)40-21(3)31(48)38-19-29(47)41-25/h6-8,11-12,20-23,25-28,30,46H,9-10,13-19H2,1-5H3,(H,38,48)(H,39,50)(H,40,51)(H,41,47)(H,42,52)(H,43,49)/t21-,22-,23+,25-,26-,27-,28-,30-/m0/s1.
What are the key properties of (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone?
(3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone has a molecular weight of 754.89 g/mol, XLogP of -1.77, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,15S,18S,24S,27S)-9-benzyl-12-[(1R)-1-hydroxyethyl]-15,24-dimethyl-18-(2-methylpropyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone is sourced from PubChem (CID 53359111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).