[(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate

C62H75NO9 — CID 56966305

IUPAC[(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1OC(=O)/C=C1/c2c(ccc(OC)c2OC)C=C2c3cc4c(cc3CCN21)OCO4
InChIInChI=1S/C62H75NO9/c1-37(2)12-11-13-38(3)43-22-25-60(7)52-20-19-51-58(4,5)53(23-26-61(51)35-62(52,61)28-27-59(43,60)6)72-54(64)21-15-39-14-17-46(48(30-39)67-9)71-55(65)34-45-56-41(16-18-47(66-8)57(56)68-10)31-44-42-33-50-49(69-36-70-50)32-40(42)24-29-63(44)45/h12,14-18,21,30-34,38,43,51-53H,11,13,19-20,22-29,35-36H2,1-10H3/b21-15+,45-34-/t38?,43?,51-,52-,53?,59?,60-,61?,62?/m0/s1
InChIKeyXFPYKYLMRWULND-FYFYZTKHSA-N
MW978.28 g/mol
LogP13.50
Rot. Bonds12

About [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate

[(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 56966305) has the molecular formula C62H75NO9 and a molecular weight of 978.28 g/mol. Its IUPAC name is [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate
PubChem CID56966305
Molecular FormulaC62H75NO9
Molecular Weight978.28 g/mol
Exact Mass977.54
IUPAC Name[(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1OC(=O)/C=C1/c2c(ccc(OC)c2OC)C=C2c3cc4c(cc3CCN21)OCO4
InChIInChI=1S/C62H75NO9/c1-37(2)12-11-13-38(3)43-22-25-60(7)52-20-19-51-58(4,5)53(23-26-61(51)35-62(52,61)28-27-59(43,60)6)72-54(64)21-15-39-14-17-46(48(30-39)67-9)71-55(65)34-45-56-41(16-18-47(66-8)57(56)68-10)31-44-42-33-50-49(69-36-70-50)32-40(42)24-29-63(44)45/h12,14-18,21,30-34,38,43,51-53H,11,13,19-20,22-29,35-36H2,1-10H3/b21-15+,45-34-/t38?,43?,51-,52-,53?,59?,60-,61?,62?/m0/s1
InChIKeyXFPYKYLMRWULND-FYFYZTKHSA-N
XLogP13.50
TPSA101.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.28
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate with MolForge

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Related Compounds

[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[3-methoxy-4-[[2-methoxy-4-[(E)-3-oxo-3-[[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]prop-1-enyl]phenoxy]methoxy]phenyl]prop-2-enoate
CID 101179718
[(1S,3R,6S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 125183181
[7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 58289282
[(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R)-5,6-dimethylhept-5-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 132610071
[(1S,3R,6S,8R,11S,12S,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 25124147
[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 100983623
[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 91400120
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
[(1S,3R,6S,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
CID 10008522
[7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-ethoxy-3-(hydroxymethyl)phenyl]prop-2-enoate
CID 58289360
[(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-4-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 70347616
[(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methyl-5-methylideneheptan-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 146156798

Frequently Asked Questions

What is the IUPAC name of [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate (CID 56966305) is [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CC[C@@]3(C)[C@@H]5CC[C@H]4C2(C)C)ccc1OC(=O)/C=C1/c2c(ccc(OC)c2OC)C=C2c3cc4c(cc3CCN21)OCO4.
What is the InChIKey of [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is XFPYKYLMRWULND-FYFYZTKHSA-N. The full InChI is InChI=1S/C62H75NO9/c1-37(2)12-11-13-38(3)43-22-25-60(7)52-20-19-51-58(4,5)53(23-26-61(51)35-62(52,61)28-27-59(43,60)6)72-54(64)21-15-39-14-17-46(48(30-39)67-9)71-55(65)34-45-56-41(16-18-47(66-8)57(56)68-10)31-44-42-33-50-49(69-36-70-50)32-40(42)24-29-63(44)45/h12,14-18,21,30-34,38,43,51-53H,11,13,19-20,22-29,35-36H2,1-10H3/b21-15+,45-34-/t38?,43?,51-,52-,53?,59?,60-,61?,62?/m0/s1.
What are the key properties of [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate?
[(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 978.28 g/mol, XLogP of 13.50, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,11S,12S)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-[4-[(2Z)-2-(16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-ylidene)acetyl]oxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 56966305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).