(12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone

C40H55N7O6 — CID 142307279

IUPAC(12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
SMILESCOc1ccc2c(c1)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCn1cc(nn1)CO2
InChIInChI=1S/C40H55N7O6/c1-28(2)23-33-39(50)47-22-14-17-34(47)40(51)45(3)35(24-29-15-10-9-11-16-29)38(49)41-20-12-7-5-6-8-13-21-46-26-30(43-44-46)27-53-36-19-18-31(52-4)25-32(36)37(48)42-33/h9-11,15-16,18-19,25-26,28,33-35H,5-8,12-14,17,20-24,27H2,1-4H3,(H,41,49)(H,42,48)/t33-,34-,35+/m1/s1
InChIKeyNHROVVHZBKWJII-VATRIRCNSA-N
MW729.92 g/mol
LogP4.54
Rot. Bonds5

About (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone

(12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone (PubChem CID 142307279) has the molecular formula C40H55N7O6 and a molecular weight of 729.92 g/mol. Its IUPAC name is (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone.

Molecular Properties

Compound Name(12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
PubChem CID142307279
Molecular FormulaC40H55N7O6
Molecular Weight729.92 g/mol
Exact Mass729.42
IUPAC Name(12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
SMILESCOc1ccc2c(c1)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCn1cc(nn1)CO2
InChIInChI=1S/C40H55N7O6/c1-28(2)23-33-39(50)47-22-14-17-34(47)40(51)45(3)35(24-29-15-10-9-11-16-29)38(49)41-20-12-7-5-6-8-13-21-46-26-30(43-44-46)27-53-36-19-18-31(52-4)25-32(36)37(48)42-33/h9-11,15-16,18-19,25-26,28,33-35H,5-8,12-14,17,20-24,27H2,1-4H3,(H,41,49)(H,42,48)/t33-,34-,35+/m1/s1
InChIKeyNHROVVHZBKWJII-VATRIRCNSA-N
XLogP4.54
TPSA147.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500729.92
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone
CID 142307246
(19R,25R,28S)-28-benzyl-27-methyl-19-(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
CID 134353687
(12R,18R,21S)-21-benzyl-7-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33-hexaza-34-azoniatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7-tetraene-10,13,19,22-tetrone
CID 142307296
4-[[(12R,16S,18R,21S)-6-fluoro-16-hydroxy-20-methyl-12-(2-methylpropyl)-10,13,19,22-tetraoxo-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaen-21-yl]methyl]benzonitrile
CID 134353801
(19R,25R,28S)-27-methyl-19,28-bis(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[30.3.1.15,8.011,16.021,25]heptatriaconta-1(35),6,8(37),11,13,15,32(36),33-octaene-17,20,26,29-tetrone
CID 134353870
(25R,28S)-30-methyl-19,28-bis(2-methylpropyl)-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-17,20,26,29-tetrone
CID 142307281
(4R,10R,13S)-12,31-dimethyl-4-(2-methylpropyl)-13-propan-2-yl-27-oxa-3,6,12,15,24,30-hexazatricyclo[26.4.0.06,10]dotriaconta-1(28),29,31-triene-2,5,11,14,25-pentone
CID 134353548
methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate
CID 134353689
(3S,6R,9S,12S,15S)-12-benzyl-6-butan-2-yl-13-methyl-3-(2-methylpropyl)-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 71591638
(13S,16S,19S)-19-benzyl-16-ethyl-7-methoxy-13-propyl-4-oxa-1,12,15,18,21,24,25-heptazatricyclo[21.2.1.05,10]hexacosa-5(10),6,8,23(26),24-pentaene-11,14,17,20-tetrone
CID 131948377
(18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
CID 131903731
(3S,6S,9S,12S,18S,21S)-6,9,12-tribenzyl-10,15,15,19-tetramethyl-3,18-bis(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 11480010

Frequently Asked Questions

What is the IUPAC name of (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone?
The IUPAC name of (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone (CID 142307279) is (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone.
What is the SMILES notation for (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone?
The canonical SMILES for (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone is COc1ccc2c(c1)C(=O)N[C@H](CC(C)C)C(=O)N1CCC[C@@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCCCCCCCn1cc(nn1)CO2.
What is the InChIKey of (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone?
The InChIKey is NHROVVHZBKWJII-VATRIRCNSA-N. The full InChI is InChI=1S/C40H55N7O6/c1-28(2)23-33-39(50)47-22-14-17-34(47)40(51)45(3)35(24-29-15-10-9-11-16-29)38(49)41-20-12-7-5-6-8-13-21-46-26-30(43-44-46)27-53-36-19-18-31(52-4)25-32(36)37(48)42-33/h9-11,15-16,18-19,25-26,28,33-35H,5-8,12-14,17,20-24,27H2,1-4H3,(H,41,49)(H,42,48)/t33-,34-,35+/m1/s1.
What are the key properties of (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone?
(12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone has a molecular weight of 729.92 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,18R,21S)-21-benzyl-7-methoxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19,22-tetrone is sourced from PubChem (CID 142307279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).