(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

C43H53N3O9 — CID 23643107

IUPAC(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C43H53N3O9/c1-8-35-38(47)44(5)32(25-29-19-13-10-14-20-29)41(50)53-36(9-2)39(48)45(6)34(27-31-23-17-12-18-24-31)43(52)55-37(28(3)4)40(49)46(7)33(42(51)54-35)26-30-21-15-11-16-22-30/h10-24,28,32-37H,8-9,25-27H2,1-7H3/t32-,33-,34-,35+,36+,37+/m0/s1
InChIKeyPZXVLKNLYUVXNP-ICSVSLQJSA-N
MW755.91 g/mol
LogP4.42
Rot. Bonds9

About (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (PubChem CID 23643107) has the molecular formula C43H53N3O9 and a molecular weight of 755.91 g/mol. Its IUPAC name is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.

Molecular Properties

Compound Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
PubChem CID23643107
Molecular FormulaC43H53N3O9
Molecular Weight755.91 g/mol
Exact Mass755.38
IUPAC Name(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
SMILESCC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIInChI=1S/C43H53N3O9/c1-8-35-38(47)44(5)32(25-29-19-13-10-14-20-29)41(50)53-36(9-2)39(48)45(6)34(27-31-23-17-12-18-24-31)43(52)55-37(28(3)4)40(49)46(7)33(42(51)54-35)26-30-21-15-11-16-22-30/h10-24,28,32-37H,8-9,25-27H2,1-7H3/t32-,33-,34-,35+,36+,37+/m0/s1
InChIKeyPZXVLKNLYUVXNP-ICSVSLQJSA-N
XLogP4.42
TPSA139.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.91
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The IUPAC name of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone (CID 23643107) is (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone.
What is the SMILES notation for (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The canonical SMILES for (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is CC[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O.
What is the InChIKey of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
The InChIKey is PZXVLKNLYUVXNP-ICSVSLQJSA-N. The full InChI is InChI=1S/C43H53N3O9/c1-8-35-38(47)44(5)32(25-29-19-13-10-14-20-29)41(50)53-36(9-2)39(48)45(6)34(27-31-23-17-12-18-24-31)43(52)55-37(28(3)4)40(49)46(7)33(42(51)54-35)26-30-21-15-11-16-22-30/h10-24,28,32-37H,8-9,25-27H2,1-7H3/t32-,33-,34-,35+,36+,37+/m0/s1.
What are the key properties of (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone?
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone has a molecular weight of 755.91 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12-diethyl-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone is sourced from PubChem (CID 23643107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).