(4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone

C38H50N8O7S2 — CID 44584086

IUPAC(4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C38H50N8O7S2/c1-8-19(4)28-33(50)45-29(21(6)47)34(51)39-20(5)37-42-26(16-54-37)31(48)40-24(14-18(2)3)36-46-30(22(7)53-36)35(52)41-25(15-23-12-10-9-11-13-23)38-43-27(17-55-38)32(49)44-28/h9-13,16-22,24-25,28-30,47H,8,14-15H2,1-7H3,(H,39,51)(H,40,48)(H,41,52)(H,44,49)(H,45,50)/t19-,20+,21-,22+,24-,25+,28-,29-,30-/m0/s1
InChIKeyVLOXUMQANREDRL-GDCGDAOHSA-N
MW795.00 g/mol
LogP3.23
Rot. Bonds7

About (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone

(4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone (PubChem CID 44584086) has the molecular formula C38H50N8O7S2 and a molecular weight of 795.00 g/mol. Its IUPAC name is (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone.

Molecular Properties

Compound Name(4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone
PubChem CID44584086
Molecular FormulaC38H50N8O7S2
Molecular Weight795.00 g/mol
Exact Mass794.32
IUPAC Name(4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone
SMILESCC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]([C@H](C)O)NC1=O
InChIInChI=1S/C38H50N8O7S2/c1-8-19(4)28-33(50)45-29(21(6)47)34(51)39-20(5)37-42-26(16-54-37)31(48)40-24(14-18(2)3)36-46-30(22(7)53-36)35(52)41-25(15-23-12-10-9-11-13-23)38-43-27(17-55-38)32(49)44-28/h9-13,16-22,24-25,28-30,47H,8,14-15H2,1-7H3,(H,39,51)(H,40,48)(H,41,52)(H,44,49)(H,45,50)/t19-,20+,21-,22+,24-,25+,28-,29-,30-/m0/s1
InChIKeyVLOXUMQANREDRL-GDCGDAOHSA-N
XLogP3.23
TPSA213.10 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 53.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone?
The IUPAC name of (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone (CID 44584086) is (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone.
What is the SMILES notation for (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone?
The canonical SMILES for (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone is CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]([C@H](C)O)NC1=O.
What is the InChIKey of (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone?
The InChIKey is VLOXUMQANREDRL-GDCGDAOHSA-N. The full InChI is InChI=1S/C38H50N8O7S2/c1-8-19(4)28-33(50)45-29(21(6)47)34(51)39-20(5)37-42-26(16-54-37)31(48)40-24(14-18(2)3)36-46-30(22(7)53-36)35(52)41-25(15-23-12-10-9-11-13-23)38-43-27(17-55-38)32(49)44-28/h9-13,16-22,24-25,28-30,47H,8,14-15H2,1-7H3,(H,39,51)(H,40,48)(H,41,52)(H,44,49)(H,45,50)/t19-,20+,21-,22+,24-,25+,28-,29-,30-/m0/s1.
What are the key properties of (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone?
(4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone has a molecular weight of 795.00 g/mol, XLogP of 3.23, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,8S,11R,18S,21S,24R)-11-benzyl-18-[(2S)-butan-2-yl]-21-[(1S)-1-hydroxyethyl]-7,24-dimethyl-4-(2-methylpropyl)-6-oxa-13,26-dithia-3,10,17,20,23,28,29,30-octazatetracyclo[23.2.1.15,8.112,15]triaconta-1(27),5(30),12(29),14,25(28)-pentaene-2,9,16,19,22-pentone is sourced from PubChem (CID 44584086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).