(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione

C66H94O2 — CID 171422854

IUPAC(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC12C(=O)c3ccccc3C(=O)C1(C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C66H94O2/c1-49(2)24-15-25-50(3)26-16-27-51(4)28-17-29-52(5)30-18-31-53(6)32-19-33-54(7)34-20-35-55(8)36-21-37-56(9)38-22-39-57(10)40-23-41-58(11)46-47-66-60-45-44-59(48-60)65(66,12)63(67)61-42-13-14-43-62(61)64(66)68/h13-14,24,26,28,30,32,34,36,38,40,42-46,59-60H,15-23,25,27,29,31,33,35,37,39,41,47-48H2,1-12H3/b50-26+,51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-46+/t59-,60+,65?,66?/m1/s1
InChIKeyAEAFPPTXAWMJFP-ZQIXFTPXSA-N
MW919.48 g/mol
LogP20.16
Rot. Bonds29

About (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione

(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione (PubChem CID 171422854) has the molecular formula C66H94O2 and a molecular weight of 919.48 g/mol. Its IUPAC name is (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione.

Molecular Properties

Compound Name(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
PubChem CID171422854
Molecular FormulaC66H94O2
Molecular Weight919.48 g/mol
Exact Mass918.73
IUPAC Name(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC12C(=O)c3ccccc3C(=O)C1(C)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C66H94O2/c1-49(2)24-15-25-50(3)26-16-27-51(4)28-17-29-52(5)30-18-31-53(6)32-19-33-54(7)34-20-35-55(8)36-21-37-56(9)38-22-39-57(10)40-23-41-58(11)46-47-66-60-45-44-59(48-60)65(66,12)63(67)61-42-13-14-43-62(61)64(66)68/h13-14,24,26,28,30,32,34,36,38,40,42-46,59-60H,15-23,25,27,29,31,33,35,37,39,41,47-48H2,1-12H3/b50-26+,51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-46+/t59-,60+,65?,66?/m1/s1
InChIKeyAEAFPPTXAWMJFP-ZQIXFTPXSA-N
XLogP20.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.48
LogP ≤ 520.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione with MolForge

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Related Compounds

2-[(2E,6E,10E,14E,18E,22E)-8,16-bis(benzenesulfonyl)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 171422850
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CID 11798003
4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 70392869
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2,3-bis[(2E)-3,7-dimethylocta-2,6-dienyl]naphthalene-1,4-dione
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6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
2-[(2Z)-3,7-dimethylocta-2,6-dienyl]isoindole-1,3-dione
CID 13123287
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
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2-methyl-3-(3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-2,6,10,14,18,22,26,30,34,38,42,46,50-tridecaenyl)naphthalene-1,4-dione
CID 25201329
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59-pentadecamethylhexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58-pentadecaenyl]naphthalene-1,4-dione
CID 101282289

Frequently Asked Questions

What is the IUPAC name of (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The IUPAC name of (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione (CID 171422854) is (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione.
What is the SMILES notation for (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The canonical SMILES for (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC12C(=O)c3ccccc3C(=O)C1(C)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
The InChIKey is AEAFPPTXAWMJFP-ZQIXFTPXSA-N. The full InChI is InChI=1S/C66H94O2/c1-49(2)24-15-25-50(3)26-16-27-51(4)28-17-29-52(5)30-18-31-53(6)32-19-33-54(7)34-20-35-55(8)36-21-37-56(9)38-22-39-57(10)40-23-41-58(11)46-47-66-60-45-44-59(48-60)65(66,12)63(67)61-42-13-14-43-62(61)64(66)68/h13-14,24,26,28,30,32,34,36,38,40,42-46,59-60H,15-23,25,27,29,31,33,35,37,39,41,47-48H2,1-12H3/b50-26+,51-28+,52-30+,53-32+,54-34+,55-36+,56-38+,57-40+,58-46+/t59-,60+,65?,66?/m1/s1.
What are the key properties of (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione?
(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione has a molecular weight of 919.48 g/mol, XLogP of 20.16, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione is sourced from PubChem (CID 171422854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).