(3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

C44H67N5O9 — CID 71454619

IUPAC(3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILESC=CCCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C
InChIInChI=1S/C44H67N5O9/c1-13-14-16-23-33-44(9,10)43(56)46-34(26(2)3)40(53)48(12)36(28(6)7)42(55)57-32(25-30-20-17-15-18-21-30)39(52)49-24-19-22-31(49)38(51)47(11)29(8)37(50)45-35(27(4)5)41(54)58-33/h13,15,17-18,20-21,26-29,31-36H,1,14,16,19,22-25H2,2-12H3,(H,45,50)(H,46,56)/t29-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKeyBDBPXKKUGNFRBV-ZBZKAUHLSA-N
MW810.05 g/mol
LogP4.05
Rot. Bonds9

About (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

(3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone (PubChem CID 71454619) has the molecular formula C44H67N5O9 and a molecular weight of 810.05 g/mol. Its IUPAC name is (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone.

Molecular Properties

Compound Name(3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
PubChem CID71454619
Molecular FormulaC44H67N5O9
Molecular Weight810.05 g/mol
Exact Mass809.49
IUPAC Name(3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILESC=CCCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C
InChIInChI=1S/C44H67N5O9/c1-13-14-16-23-33-44(9,10)43(56)46-34(26(2)3)40(53)48(12)36(28(6)7)42(55)57-32(25-30-20-17-15-18-21-30)39(52)49-24-19-22-31(49)38(51)47(11)29(8)37(50)45-35(27(4)5)41(54)58-33/h13,15,17-18,20-21,26-29,31-36H,1,14,16,19,22-25H2,2-12H3,(H,45,50)(H,46,56)/t29-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKeyBDBPXKKUGNFRBV-ZBZKAUHLSA-N
XLogP4.05
TPSA171.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500810.05
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?
The IUPAC name of (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone (CID 71454619) is (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone.
What is the SMILES notation for (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?
The canonical SMILES for (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone is C=CCCC[C@@H]1OC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C1(C)C.
What is the InChIKey of (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?
The InChIKey is BDBPXKKUGNFRBV-ZBZKAUHLSA-N. The full InChI is InChI=1S/C44H67N5O9/c1-13-14-16-23-33-44(9,10)43(56)46-34(26(2)3)40(53)48(12)36(28(6)7)42(55)57-32(25-30-20-17-15-18-21-30)39(52)49-24-19-22-31(49)38(51)47(11)29(8)37(50)45-35(27(4)5)41(54)58-33/h13,15,17-18,20-21,26-29,31-36H,1,14,16,19,22-25H2,2-12H3,(H,45,50)(H,46,56)/t29-,31-,32-,33-,34-,35-,36-/m0/s1.
What are the key properties of (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone?
(3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone has a molecular weight of 810.05 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,13S,16S,19S,22S)-3-benzyl-7,12,12,19,20-pentamethyl-13-pent-4-enyl-6,9,16-tri(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone is sourced from PubChem (CID 71454619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).