(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

C50H70O5 — CID 163104079

IUPAC(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC(C)=CCC[C@H](C)[C@@]1(O[C@]2([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(C=O)=CC[C@H]32)CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3C(C=O)=CC[C@H]21
InChIInChI=1S/C50H70O5/c1-31(2)13-11-15-35(7)49(23-21-47(9)27-39-33(5)25-41(53)45(39)37(29-51)17-19-43(47)49)55-50(36(8)16-12-14-32(3)4)24-22-48(10)28-40-34(6)26-42(54)46(40)38(30-52)18-20-44(48)50/h13-14,17-18,25-26,29-30,35-36,39-40,43-46H,11-12,15-16,19-24,27-28H2,1-10H3/t35-,36-,39+,40+,43+,44+,45-,46-,47+,48+,49-,50-/m0/s1
InChIKeyGASPABWMCIDBPK-KEZUYQPFSA-N
MW751.11 g/mol
LogP11.44
Rot. Bonds12

About (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde

(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (PubChem CID 163104079) has the molecular formula C50H70O5 and a molecular weight of 751.11 g/mol. Its IUPAC name is (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
PubChem CID163104079
Molecular FormulaC50H70O5
Molecular Weight751.11 g/mol
Exact Mass750.52
IUPAC Name(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
SMILESCC(C)=CCC[C@H](C)[C@@]1(O[C@]2([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(C=O)=CC[C@H]32)CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3C(C=O)=CC[C@H]21
InChIInChI=1S/C50H70O5/c1-31(2)13-11-15-35(7)49(23-21-47(9)27-39-33(5)25-41(53)45(39)37(29-51)17-19-43(47)49)55-50(36(8)16-12-14-32(3)4)24-22-48(10)28-40-34(6)26-42(54)46(40)38(30-52)18-20-44(48)50/h13-14,17-18,25-26,29-30,35-36,39-40,43-46H,11-12,15-16,19-24,27-28H2,1-10H3/t35-,36-,39+,40+,43+,44+,45-,46-,47+,48+,49-,50-/m0/s1
InChIKeyGASPABWMCIDBPK-KEZUYQPFSA-N
XLogP11.44
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.11
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde with MolForge

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Related Compounds

(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 149356934
(1R,3S,7R,8E,11R,12S)-12-hydroxy-12-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 162655768
(1'S,2S,3S,3'S,5S,7'S,8'E,11'R)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 162953426
(1'R,2S,3S,3'S,5R,7'R,8'E)-1',3,4'-trimethyl-5-(2-methylprop-1-enyl)-6'-oxospiro[oxolane-2,12'-tricyclo[9.3.0.03,7]tetradeca-4,8-diene]-8'-carbaldehyde
CID 139246831
4,12-dihydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradec-8-ene-8-carbaldehyde
CID 76521997
(1R,3S,7S,8E,11S,12R)-1,4-dimethyl-12-[(2S,3E)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 11291538
(1R,3S,4R,7S,8E,11R)-4-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-8,12-diene-8-carbaldehyde
CID 101201587
2-[2-[2-[2-(1-adamantyl)acetyl]oxyethoxy]ethoxy]ethyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
CID 166634358
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
[4-acetyl-7-formyl-5,10-dimethyl-5-(6-methylhept-5-en-2-yl)-10-bicyclo[4.3.1]dec-7-enyl] acetate
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6,15-dihydroxy-3,15-dimethyl-6-(6-methylhept-5-en-2-yl)-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
CID 85115403

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The IUPAC name of (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde (CID 163104079) is (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde.
What is the SMILES notation for (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The canonical SMILES for (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is CC(C)=CCC[C@H](C)[C@@]1(O[C@]2([C@@H](C)CCC=C(C)C)CC[C@]3(C)C[C@@H]4C(C)=CC(=O)[C@H]4C(C=O)=CC[C@H]32)CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3C(C=O)=CC[C@H]21.
What is the InChIKey of (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
The InChIKey is GASPABWMCIDBPK-KEZUYQPFSA-N. The full InChI is InChI=1S/C50H70O5/c1-31(2)13-11-15-35(7)49(23-21-47(9)27-39-33(5)25-41(53)45(39)37(29-51)17-19-43(47)49)55-50(36(8)16-12-14-32(3)4)24-22-48(10)28-40-34(6)26-42(54)46(40)38(30-52)18-20-44(48)50/h13-14,17-18,25-26,29-30,35-36,39-40,43-46H,11-12,15-16,19-24,27-28H2,1-10H3/t35-,36-,39+,40+,43+,44+,45-,46-,47+,48+,49-,50-/m0/s1.
What are the key properties of (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde?
(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde has a molecular weight of 751.11 g/mol, XLogP of 11.44, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde is sourced from PubChem (CID 163104079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).