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

C66H86N10O14S2 — CID 154696514

IUPAC(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(Oc4nccs4)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3cc(Oc4nccs4)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C66H86N10O14S2/c1-39(2)27-51-61(81)85-43(9)57(77)71(11)54(30-42(7)8)64(84)90-56(32-46-17-21-48(22-18-46)36-76-38-50(34-70-76)88-66-68-24-26-92-66)60(80)74(14)52(28-40(3)4)62(82)86-44(10)58(78)72(12)53(29-41(5)6)63(83)89-55(59(79)73(51)13)31-45-15-19-47(20-16-45)35-75-37-49(33-69-75)87-65-67-23-25-91-65/h15-26,33-34,37-44,51-56H,27-32,35-36H2,1-14H3/t43-,44-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyPEJHSUMKHGMHAY-LXNBAUPASA-N
MW1307.60 g/mol
LogP8.65
Rot. Bonds20

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

(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (PubChem CID 154696514) has the molecular formula C66H86N10O14S2 and a molecular weight of 1307.60 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
PubChem CID154696514
Molecular FormulaC66H86N10O14S2
Molecular Weight1307.60 g/mol
Exact Mass1306.58
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone
SMILESCC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(Oc4nccs4)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3cc(Oc4nccs4)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C
InChIInChI=1S/C66H86N10O14S2/c1-39(2)27-51-61(81)85-43(9)57(77)71(11)54(30-42(7)8)64(84)90-56(32-46-17-21-48(22-18-46)36-76-38-50(34-70-76)88-66-68-24-26-92-66)60(80)74(14)52(28-40(3)4)62(82)86-44(10)58(78)72(12)53(29-41(5)6)63(83)89-55(59(79)73(51)13)31-45-15-19-47(20-16-45)35-75-37-49(33-69-75)87-65-67-23-25-91-65/h15-26,33-34,37-44,51-56H,27-32,35-36H2,1-14H3/t43-,44-,51+,52+,53+,54+,55-,56-/m1/s1
InChIKeyPEJHSUMKHGMHAY-LXNBAUPASA-N
XLogP8.65
TPSA266.32 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001307.60
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone (CID 154696514) is (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]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,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone is CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(Cn3cc(Oc4nccs4)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(Cn3cc(Oc4nccs4)cn3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C.
What is the InChIKey of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
The InChIKey is PEJHSUMKHGMHAY-LXNBAUPASA-N. The full InChI is InChI=1S/C66H86N10O14S2/c1-39(2)27-51-61(81)85-43(9)57(77)71(11)54(30-42(7)8)64(84)90-56(32-46-17-21-48(22-18-46)36-76-38-50(34-70-76)88-66-68-24-26-92-66)60(80)74(14)52(28-40(3)4)62(82)86-44(10)58(78)72(12)53(29-41(5)6)63(83)89-55(59(79)73(51)13)31-45-15-19-47(20-16-45)35-75-37-49(33-69-75)87-65-67-23-25-91-65/h15-26,33-34,37-44,51-56H,27-32,35-36H2,1-14H3/t43-,44-,51+,52+,53+,54+,55-,56-/m1/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]phenyl]methyl]-1,7,13,19-tetraoxa-4,10,16,22-tetrazacyclotetracosane-2,5,8,11,14,17,20,23-octone?
(3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]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 1307.60 g/mol, XLogP of 8.65, 20 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R,21S,24R)-4,6,10,16,18,22-hexamethyl-3,9,15,21-tetrakis(2-methylpropyl)-12,24-bis[[4-[[4-(1,3-thiazol-2-yloxy)pyrazol-1-yl]methyl]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 154696514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).