(2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone

C84H101N15O15 — CID 138507317

IUPAC(2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C/C=C\c2cc(CC(C)[C@@H]3NC(=O)C/C=C/c4ccc5c(C[C@@H]6NC(=O)[C@H](C(C)C)NC(=O)C/C=C\c7cc8cc(ccc8cn7)[C@@H](C)OC(=O)[C@@H]7CCCN(N7)C6=O)cc(nc5c4)[C@@H](C)OC(=O)[C@@H]4CCCN(N4)C(=O)[C@H](C)NC3=O)c3ncc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C84H101N15O15/c1-44(2)72-76(103)87-47(6)79(106)97-30-14-20-63(94-97)83(110)113-50(9)60-38-59-35-53(18-12-24-69(100)91-72)34-58(75(59)86-43-60)33-46(5)74-78(105)88-48(7)80(107)98-31-15-21-65(95-98)84(111)114-51(10)66-40-57(62-29-26-52(36-67(62)89-66)17-11-23-71(102)93-74)41-68-81(108)99-32-16-22-64(96-99)82(109)112-49(8)54-27-28-55-42-85-61(39-56(55)37-54)19-13-25-70(101)92-73(45(3)4)77(104)90-68/h11-13,17-19,26-29,34-40,42-51,63-65,68,72-74,94-96H,14-16,20-25,30-33,41H2,1-10H3,(H,87,103)(H,88,105)(H,90,104)(H,91,100)(H,92,101)(H,93,102)/b17-11+,18-12-,19-13-/t46?,47-,48-,49+,50+,51+,63-,64-,65-,68-,72-,73-,74-/m0/s1
InChIKeySMUCCXZFKKJROS-MWZKOWOBSA-N
MW1560.82 g/mol
LogP6.26
Rot. Bonds7

About (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone

(2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone (PubChem CID 138507317) has the molecular formula C84H101N15O15 and a molecular weight of 1560.82 g/mol. Its IUPAC name is (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone.

Molecular Properties

Compound Name(2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone
PubChem CID138507317
Molecular FormulaC84H101N15O15
Molecular Weight1560.82 g/mol
Exact Mass1559.76
IUPAC Name(2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone
SMILESCC(C)[C@@H]1NC(=O)C/C=C\c2cc(CC(C)[C@@H]3NC(=O)C/C=C/c4ccc5c(C[C@@H]6NC(=O)[C@H](C(C)C)NC(=O)C/C=C\c7cc8cc(ccc8cn7)[C@@H](C)OC(=O)[C@@H]7CCCN(N7)C6=O)cc(nc5c4)[C@@H](C)OC(=O)[C@@H]4CCCN(N4)C(=O)[C@H](C)NC3=O)c3ncc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O
InChIInChI=1S/C84H101N15O15/c1-44(2)72-76(103)87-47(6)79(106)97-30-14-20-63(94-97)83(110)113-50(9)60-38-59-35-53(18-12-24-69(100)91-72)34-58(75(59)86-43-60)33-46(5)74-78(105)88-48(7)80(107)98-31-15-21-65(95-98)84(111)114-51(10)66-40-57(62-29-26-52(36-67(62)89-66)17-11-23-71(102)93-74)41-68-81(108)99-32-16-22-64(96-99)82(109)112-49(8)54-27-28-55-42-85-61(39-56(55)37-54)19-13-25-70(101)92-73(45(3)4)77(104)90-68/h11-13,17-19,26-29,34-40,42-51,63-65,68,72-74,94-96H,14-16,20-25,30-33,41H2,1-10H3,(H,87,103)(H,88,105)(H,90,104)(H,91,100)(H,92,101)(H,93,102)/b17-11+,18-12-,19-13-/t46?,47-,48-,49+,50+,51+,63-,64-,65-,68-,72-,73-,74-/m0/s1
InChIKeySMUCCXZFKKJROS-MWZKOWOBSA-N
XLogP6.26
TPSA389.19 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds7
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001560.82
LogP ≤ 56.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone with MolForge

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Launch Full Analysis

Related Compounds

(2R,5S,11S,14S,18E)-2,11-dimethyl-14-(propan-2-yl)-3-oxa-9,12,15,21,29-pentaazatetracyclo[18.5.3.1~5,9~.0~23,27~]nonacosa-1(26),18,20,22,24,27-hexaene-4,10,13,16-tetrone
CID 72694397
(2R,5S,11S,14S,20E)-2,11-dimethyl-14-propan-2-yl-3-oxa-9,12,15,23,31-pentazatetracyclo[20.5.3.15,9.025,29]hentriaconta-1(28),20,22,24,26,29-hexaene-4,10,13,16-tetrone
CID 72694602
(2R,5S,11S,14S,18E)-2,11,17,17-tetramethyl-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 72694902
(2R,5S,11S,14S)-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),20,22,24,27-pentaene-4,10,13,16-tetrone
CID 89952852
(3S)-N-[(2S)-1-[[(8S,14S)-22-ethyl-21-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-1-(4-morpholin-4-ylbut-2-ynoyl)pyrrolidine-3-carboxamide
CID 161776064
US11566007, Example A541
CID 156335027
US11566007, Example A685
CID 156335093
US11566007, Example A518
CID 156335619
US11566007, Example A607
CID 156336708
US11566007, Example A699
CID 158011467
US11566007, Example A608
CID 160156055
US11566007, Example A605
CID 167844874

Frequently Asked Questions

What is the IUPAC name of (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone?
The IUPAC name of (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone (CID 138507317) is (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone.
What is the SMILES notation for (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone?
The canonical SMILES for (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone is CC(C)[C@@H]1NC(=O)C/C=C\c2cc(CC(C)[C@@H]3NC(=O)C/C=C/c4ccc5c(C[C@@H]6NC(=O)[C@H](C(C)C)NC(=O)C/C=C\c7cc8cc(ccc8cn7)[C@@H](C)OC(=O)[C@@H]7CCCN(N7)C6=O)cc(nc5c4)[C@@H](C)OC(=O)[C@@H]4CCCN(N4)C(=O)[C@H](C)NC3=O)c3ncc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)NC1=O.
What is the InChIKey of (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone?
The InChIKey is SMUCCXZFKKJROS-MWZKOWOBSA-N. The full InChI is InChI=1S/C84H101N15O15/c1-44(2)72-76(103)87-47(6)79(106)97-30-14-20-63(94-97)83(110)113-50(9)60-38-59-35-53(18-12-24-69(100)91-72)34-58(75(59)86-43-60)33-46(5)74-78(105)88-48(7)80(107)98-31-15-21-65(95-98)84(111)114-51(10)66-40-57(62-29-26-52(36-67(62)89-66)17-11-23-71(102)93-74)41-68-81(108)99-32-16-22-64(96-99)82(109)112-49(8)54-27-28-55-42-85-61(39-56(55)37-54)19-13-25-70(101)92-73(45(3)4)77(104)90-68/h11-13,17-19,26-29,34-40,42-51,63-65,68,72-74,94-96H,14-16,20-25,30-33,41H2,1-10H3,(H,87,103)(H,88,105)(H,90,104)(H,91,100)(H,92,101)(H,93,102)/b17-11+,18-12-,19-13-/t46?,47-,48-,49+,50+,51+,63-,64-,65-,68-,72-,73-,74-/m0/s1.
What are the key properties of (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone?
(2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone has a molecular weight of 1560.82 g/mol, XLogP of 6.26, 7 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,11S,14S,18E)-22-[2-[(2R,5S,11S,14S,18E)-2,11-dimethyl-24-[[(2R,5S,11S,14S,18Z)-2-methyl-4,10,13,16-tetraoxo-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-hexaen-11-yl]methyl]-4,10,13,16-tetraoxo-3-oxa-9,12,15,26,29-pentazatetracyclo[18.5.3.15,9.023,27]nonacosa-1(26),18,20(28),21,23(27),24-hexaen-14-yl]propyl]-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-4,10,13,16-tetrone is sourced from PubChem (CID 138507317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).