[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

C62H80N4O18 — CID 58685358

IUPAC[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOc1cc(-c2c3c4cc(OC)c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc4oc(=O)c3n3ccc4c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OC)c(OC)cc4c23)ccc1OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C62H80N4O18/c1-31(2)24-38(63-57(71)82-60(7,8)9)53(67)78-41-21-20-34(27-43(41)74-16)47-48-37-29-44(75-17)45(80-54(68)39(25-32(3)4)64-58(72)83-61(10,11)12)30-42(37)79-56(70)50(48)66-23-22-35-36(49(47)66)28-46(76-18)52(77-19)51(35)81-55(69)40(26-33(5)6)65-59(73)84-62(13,14)15/h20-23,27-33,38-40H,24-26H2,1-19H3,(H,63,71)(H,64,72)(H,65,73)/t38-,39-,40-/m0/s1
InChIKeyCUIXPZXWDNBYJK-MXVPUGLGSA-N
MW1169.33 g/mol
LogP11.59
Rot. Bonds20

About [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate

[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (PubChem CID 58685358) has the molecular formula C62H80N4O18 and a molecular weight of 1169.33 g/mol. Its IUPAC name is [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.

Molecular Properties

Compound Name[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
PubChem CID58685358
Molecular FormulaC62H80N4O18
Molecular Weight1169.33 g/mol
Exact Mass1168.55
IUPAC Name[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
SMILESCOc1cc(-c2c3c4cc(OC)c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc4oc(=O)c3n3ccc4c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OC)c(OC)cc4c23)ccc1OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C62H80N4O18/c1-31(2)24-38(63-57(71)82-60(7,8)9)53(67)78-41-21-20-34(27-43(41)74-16)47-48-37-29-44(75-17)45(80-54(68)39(25-32(3)4)64-58(72)83-61(10,11)12)30-42(37)79-56(70)50(48)66-23-22-35-36(49(47)66)28-46(76-18)52(77-19)51(35)81-55(69)40(26-33(5)6)65-59(73)84-62(13,14)15/h20-23,27-33,38-40H,24-26H2,1-19H3,(H,63,71)(H,64,72)(H,65,73)/t38-,39-,40-/m0/s1
InChIKeyCUIXPZXWDNBYJK-MXVPUGLGSA-N
XLogP11.59
TPSA265.43 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.33
LogP ≤ 511.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The IUPAC name of [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate (CID 58685358) is [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate.
What is the SMILES notation for [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The canonical SMILES for [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is COc1cc(-c2c3c4cc(OC)c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)cc4oc(=O)c3n3ccc4c(OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)c(OC)c(OC)cc4c23)ccc1OC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
The InChIKey is CUIXPZXWDNBYJK-MXVPUGLGSA-N. The full InChI is InChI=1S/C62H80N4O18/c1-31(2)24-38(63-57(71)82-60(7,8)9)53(67)78-41-21-20-34(27-43(41)74-16)47-48-37-29-44(75-17)45(80-54(68)39(25-32(3)4)64-58(72)83-61(10,11)12)30-42(37)79-56(70)50(48)66-23-22-35-36(49(47)66)28-46(76-18)52(77-19)51(35)81-55(69)40(26-33(5)6)65-59(73)84-62(13,14)15/h20-23,27-33,38-40H,24-26H2,1-19H3,(H,63,71)(H,64,72)(H,65,73)/t38-,39-,40-/m0/s1.
What are the key properties of [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate?
[2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate has a molecular weight of 1169.33 g/mol, XLogP of 11.59, 20 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[8,16,17-trimethoxy-7,18-bis[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxy]-3-oxo-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-12-yl]phenyl] (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate is sourced from PubChem (CID 58685358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).