(3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone

C44H67N5O10 — CID 25228977

IUPAC(3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1
InChIInChI=1S/C44H67N5O10/c1-13-26(5)37-40(53)46-31(10)44(57)58-34(29(8)38(51)27(6)14-2)21-20-28(7)43(56)59-35(22-25(3)4)39(52)45-30(9)41(54)49(12)33(23-32-18-16-15-17-19-32)42(55)48(11)24-36(50)47-37/h14-20,25-26,29-31,33-35,37-38,51H,13,21-24H2,1-12H3,(H,45,52)(H,46,53)(H,47,50)/b27-14+,28-20+/t26-,29-,30-,31+,33+,34-,35+,37-,38+/m0/s1
InChIKeyGNRFSBPOFSPDNV-UZWZGVIJSA-N
MW826.04 g/mol
LogP3.24
Rot. Bonds9

About (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone

(3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone (PubChem CID 25228977) has the molecular formula C44H67N5O10 and a molecular weight of 826.04 g/mol. Its IUPAC name is (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone
PubChem CID25228977
Molecular FormulaC44H67N5O10
Molecular Weight826.04 g/mol
Exact Mass825.49
IUPAC Name(3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1
InChIInChI=1S/C44H67N5O10/c1-13-26(5)37-40(53)46-31(10)44(57)58-34(29(8)38(51)27(6)14-2)21-20-28(7)43(56)59-35(22-25(3)4)39(52)45-30(9)41(54)49(12)33(23-32-18-16-15-17-19-32)42(55)48(11)24-36(50)47-37/h14-20,25-26,29-31,33-35,37-38,51H,13,21-24H2,1-12H3,(H,45,52)(H,46,53)(H,47,50)/b27-14+,28-20+/t26-,29-,30-,31+,33+,34-,35+,37-,38+/m0/s1
InChIKeyGNRFSBPOFSPDNV-UZWZGVIJSA-N
XLogP3.24
TPSA200.75 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500826.04
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone (CID 25228977) is (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone.
What is the SMILES notation for (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone is C/C=C(\C)[C@@H](O)[C@@H](C)[C@@H]1C/C=C(\C)C(=O)O[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N(C)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H](C)C(=O)O1.
What is the InChIKey of (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone?
The InChIKey is GNRFSBPOFSPDNV-UZWZGVIJSA-N. The full InChI is InChI=1S/C44H67N5O10/c1-13-26(5)37-40(53)46-31(10)44(57)58-34(29(8)38(51)27(6)14-2)21-20-28(7)43(56)59-35(22-25(3)4)39(52)45-30(9)41(54)49(12)33(23-32-18-16-15-17-19-32)42(55)48(11)24-36(50)47-37/h14-20,25-26,29-31,33-35,37-38,51H,13,21-24H2,1-12H3,(H,45,52)(H,46,53)(H,47,50)/b27-14+,28-20+/t26-,29-,30-,31+,33+,34-,35+,37-,38+/m0/s1.
What are the key properties of (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone?
(3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone has a molecular weight of 826.04 g/mol, XLogP of 3.24, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,12R,15S,18R,21E,24S)-12-benzyl-6-[(2S)-butan-2-yl]-24-[(E,2R,3S)-3-hydroxy-4-methylhex-4-en-2-yl]-3,10,13,15,21-pentamethyl-18-(2-methylpropyl)-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-21-ene-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 25228977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).