(13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone

C32H37N5O5 — CID 130197617

IUPAC(13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone
SMILESCC(C)C1NC(=O)Cc2cccc(c2)-c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H37N5O5/c1-18(2)29-30(39)34-19(3)31(40)37-12-6-9-26(36-37)32(41)42-20(4)22-10-11-24-17-33-27(16-25(24)15-22)23-8-5-7-21(13-23)14-28(38)35-29/h5,7-8,10-11,13,15-20,26,29,36H,6,9,12,14H2,1-4H3,(H,34,39)(H,35,38)/t19-,20+,26-,29?/m0/s1
InChIKeyWCDIDEDQICYMBA-BHNZYAQUSA-N
MW571.68 g/mol
LogP3.20
Rot. Bonds1

About (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone

(13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone (PubChem CID 130197617) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone.

Molecular Properties

Compound Name(13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone
PubChem CID130197617
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC Name(13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone
SMILESCC(C)C1NC(=O)Cc2cccc(c2)-c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C32H37N5O5/c1-18(2)29-30(39)34-19(3)31(40)37-12-6-9-26(36-37)32(41)42-20(4)22-10-11-24-17-33-27(16-25(24)15-22)23-8-5-7-21(13-23)14-28(38)35-29/h5,7-8,10-11,13,15-20,26,29,36H,6,9,12,14H2,1-4H3,(H,34,39)(H,35,38)/t19-,20+,26-,29?/m0/s1
InChIKeyWCDIDEDQICYMBA-BHNZYAQUSA-N
XLogP3.20
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.68
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone with MolForge

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Related Compounds

(2R,5S,11S,14S,17R)-17-ethyl-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 123342412
(2R,5S,11S,14S,18E)-2,11,17-trimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 160503576
(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3-oxa-9,12,15,25,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13,16-tetrone
CID 123917662
(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,21,29-tetrazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),20,22,24,27-pentaene-4,10,13,16-tetrone
CID 159150458
(2R,5S,11S,14S)-14-(hydroxymethyl)-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 123172839
(2R,5S,11S,14S,18E)-2,11-dimethyl-16-methylidene-14-propan-2-yl-3-oxa-9,12,15,28,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaene-4,10,13-trione
CID 118545508
(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone;(2R,5S,11S,14S,18E)-2,11,15,17,17-pentamethyl-14-propan-2-yl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 161141823
(2R,5S,11S,14S,18E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,24,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(25),18,20(28),21,23,26-hexaene-4,10,13-trione
CID 126629708
(2R,5S,11S,14S)-2,11,17,17-tetramethyl-14-propan-2-yl-3,9,12,15,21,29-hexazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13-trione
CID 123597188
(2R,5S,11R,14S,17R,18R,19E)-18-methoxy-2,11,17-trimethyl-14-propan-2-yl-3,9,12,15,22,30-hexazatetracyclo[19.5.3.15,9.024,28]triaconta-1(27),19,21,23,25,28-hexaene-4,10,13,16-tetrone
CID 72694503
(2R,5S,11S,14S,19R,22E)-19-hydroxy-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,30,33-pentazatetracyclo[22.5.3.15,9.027,31]tritriaconta-1(30),22,24(32),25,27(31),28-hexaene-4,10,13,16-tetrone
CID 138507276
14-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,11-dimethyl-3-oxa-9,12,15,21,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 123725233

Frequently Asked Questions

What is the IUPAC name of (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone?
The IUPAC name of (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone (CID 130197617) is (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone.
What is the SMILES notation for (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone?
The canonical SMILES for (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone is CC(C)C1NC(=O)Cc2cccc(c2)-c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone?
The InChIKey is WCDIDEDQICYMBA-BHNZYAQUSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-18(2)29-30(39)34-19(3)31(40)37-12-6-9-26(36-37)32(41)42-20(4)22-10-11-24-17-33-27(16-25(24)15-22)23-8-5-7-21(13-23)14-28(38)35-29/h5,7-8,10-11,13,15-20,26,29,36H,6,9,12,14H2,1-4H3,(H,34,39)(H,35,38)/t19-,20+,26-,29?/m0/s1.
What are the key properties of (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone?
(13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone has a molecular weight of 571.68 g/mol, XLogP of 3.20, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,19S,22R)-13,22-dimethyl-10-propan-2-yl-21-oxa-9,12,15,28,32-pentazapentacyclo[21.5.3.12,6.115,19.026,30]tritriaconta-1(28),2,4,6(33),23(31),24,26,29-octaene-8,11,14,20-tetrone is sourced from PubChem (CID 130197617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).