(3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

C50H76N6O12 — CID 170288038

IUPAC(3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC[C@H]1OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)C(C(C)C)N(C)C(=O)[C@@H](Cc2ccc(Cn3cccn3)cc2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC)OC(=O)C(C(C)C)N(C)C1=O
InChIInChI=1S/C50H76N6O12/c1-16-38-44(58)53(13)37(26-30(5)6)48(62)68-40(27-34-19-21-35(22-20-34)28-56-24-18-23-51-56)46(60)55(15)41(31(7)8)49(63)65-33(11)43(57)52(12)36(25-29(3)4)47(61)66-39(17-2)45(59)54(14)42(32(9)10)50(64)67-38/h18-24,29-33,36-42H,16-17,25-28H2,1-15H3/t33-,36+,37+,38-,39-,40-,41?,42?/m1/s1
InChIKeyORPGHPKDKDJFRY-RSIVDMRQSA-N
MW953.19 g/mol
LogP4.69
Rot. Bonds12

About (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone

(3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 170288038) has the molecular formula C50H76N6O12 and a molecular weight of 953.19 g/mol. Its IUPAC name is (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.

Molecular Properties

Compound Name(3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID170288038
Molecular FormulaC50H76N6O12
Molecular Weight953.19 g/mol
Exact Mass952.55
IUPAC Name(3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC[C@H]1OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)C(C(C)C)N(C)C(=O)[C@@H](Cc2ccc(Cn3cccn3)cc2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC)OC(=O)C(C(C)C)N(C)C1=O
InChIInChI=1S/C50H76N6O12/c1-16-38-44(58)53(13)37(26-30(5)6)48(62)68-40(27-34-19-21-35(22-20-34)28-56-24-18-23-51-56)46(60)55(15)41(31(7)8)49(63)65-33(11)43(57)52(12)36(25-29(3)4)47(61)66-39(17-2)45(59)54(14)42(32(9)10)50(64)67-38/h18-24,29-33,36-42H,16-17,25-28H2,1-15H3/t33-,36+,37+,38-,39-,40-,41?,42?/m1/s1
InChIKeyORPGHPKDKDJFRY-RSIVDMRQSA-N
XLogP4.69
TPSA204.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.19
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-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 (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The IUPAC name of (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 170288038) is (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone.
What is the SMILES notation for (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The canonical SMILES for (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC[C@H]1OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)OC(=O)C(C(C)C)N(C)C(=O)[C@@H](Cc2ccc(Cn3cccn3)cc2)OC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC)OC(=O)C(C(C)C)N(C)C1=O.
What is the InChIKey of (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is ORPGHPKDKDJFRY-RSIVDMRQSA-N. The full InChI is InChI=1S/C50H76N6O12/c1-16-38-44(58)53(13)37(26-30(5)6)48(62)68-40(27-34-19-21-35(22-20-34)28-56-24-18-23-51-56)46(60)55(15)41(31(7)8)49(63)65-33(11)43(57)52(12)36(25-29(3)4)47(61)66-39(17-2)45(59)54(14)42(32(9)10)50(64)67-38/h18-24,29-33,36-42H,16-17,25-28H2,1-15H3/t33-,36+,37+,38-,39-,40-,41?,42?/m1/s1.
What are the key properties of (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
(3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone has a molecular weight of 953.19 g/mol, XLogP of 4.69, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,12R,15S,18R,24R)-6,12-diethyl-4,10,16,18,22-pentamethyl-3,15-bis(2-methylpropyl)-9,21-di(propan-2-yl)-24-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is sourced from PubChem (CID 170288038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).