(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone

C44H68N6O8 — CID 10974841

IUPAC(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone
SMILESC#CCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C
InChIInChI=1S/C44H68N6O8/c1-15-16-18-23-32-29(10)44(57)58-30(11)41(54)49(13)36(27(6)7)40(53)47-35(26(4)5)42(55)50(14)37(28(8)9)43(56)48(12)33(24-31-21-19-17-20-22-31)38(51)46-34(25(2)3)39(52)45-32/h1,17,19-22,25-30,32-37H,16,18,23-24H2,2-14H3,(H,45,52)(H,46,51)(H,47,53)/t29-,30-,32-,33+,34-,35-,36-,37+/m0/s1
InChIKeyKLTWAAGRSKZRSM-OLLKMYFESA-N
MW809.06 g/mol
LogP3.17
Rot. Bonds9

About (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone

(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone (PubChem CID 10974841) has the molecular formula C44H68N6O8 and a molecular weight of 809.06 g/mol. Its IUPAC name is (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone.

Molecular Properties

Compound Name(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone
PubChem CID10974841
Molecular FormulaC44H68N6O8
Molecular Weight809.06 g/mol
Exact Mass808.51
IUPAC Name(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone
SMILESC#CCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C
InChIInChI=1S/C44H68N6O8/c1-15-16-18-23-32-29(10)44(57)58-30(11)41(54)49(13)36(27(6)7)40(53)47-35(26(4)5)42(55)50(14)37(28(8)9)43(56)48(12)33(24-31-21-19-17-20-22-31)38(51)46-34(25(2)3)39(52)45-32/h1,17,19-22,25-30,32-37H,16,18,23-24H2,2-14H3,(H,45,52)(H,46,51)(H,47,53)/t29-,30-,32-,33+,34-,35-,36-,37+/m0/s1
InChIKeyKLTWAAGRSKZRSM-OLLKMYFESA-N
XLogP3.17
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500809.06
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone?
The IUPAC name of (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone (CID 10974841) is (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone.
What is the SMILES notation for (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone?
The canonical SMILES for (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone is C#CCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C.
What is the InChIKey of (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone?
The InChIKey is KLTWAAGRSKZRSM-OLLKMYFESA-N. The full InChI is InChI=1S/C44H68N6O8/c1-15-16-18-23-32-29(10)44(57)58-30(11)41(54)49(13)36(27(6)7)40(53)47-35(26(4)5)42(55)50(14)37(28(8)9)43(56)48(12)33(24-31-21-19-17-20-22-31)38(51)46-34(25(2)3)39(52)45-32/h1,17,19-22,25-30,32-37H,16,18,23-24H2,2-14H3,(H,45,52)(H,46,51)(H,47,53)/t29-,30-,32-,33+,34-,35-,36-,37+/m0/s1.
What are the key properties of (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone?
(2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone has a molecular weight of 809.06 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone is sourced from PubChem (CID 10974841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).