(1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde

C29H24O3 — CID 71560741

IUPAC(1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde
SMILESCC12[C@@]3(C)c4ccc(C=O)cc4[C@]1(C)c1ccc(C=O)cc1[C@]2(C)c1ccc(C=O)cc13
InChIInChI=1S/C29H24O3/c1-26-20-8-5-18(15-31)12-24(20)28(3)22-10-7-19(16-32)13-25(22)27(2,29(26,28)4)21-9-6-17(14-30)11-23(21)26/h5-16H,1-4H3/t26-,27-,28-,29?/m0/s1
InChIKeyJLZJDZYPOYCVQZ-QNKVVAGZSA-N
MW420.51 g/mol
LogP5.39
Rot. Bonds3

About (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde

(1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde (PubChem CID 71560741) has the molecular formula C29H24O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde.

Molecular Properties

Compound Name(1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde
PubChem CID71560741
Molecular FormulaC29H24O3
Molecular Weight420.51 g/mol
Exact Mass420.17
IUPAC Name(1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde
SMILESCC12[C@@]3(C)c4ccc(C=O)cc4[C@]1(C)c1ccc(C=O)cc1[C@]2(C)c1ccc(C=O)cc13
InChIInChI=1S/C29H24O3/c1-26-20-8-5-18(15-31)12-24(20)28(3)22-10-7-19(16-32)13-25(22)27(2,29(26,28)4)21-9-6-17(14-30)11-23(21)26/h5-16H,1-4H3/t26-,27-,28-,29?/m0/s1
InChIKeyJLZJDZYPOYCVQZ-QNKVVAGZSA-N
XLogP5.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde with MolForge

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Related Compounds

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3,3-dimethyl-2H-1-benzofuran-5-carbaldehyde
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1,1-dimethyl-3,4-dihydro-2H-isoquinoline-6-carbaldehyde
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7-methoxy-9,9-dimethylfluorene-2-carbaldehyde
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5,5,9b-trimethyl-2,3,3a,4-tetrahydro-1H-cyclopenta[a]naphthalene-7-carbaldehyde
CID 89332705
naphthalene-2,6-dicarbaldehyde
CID 159038637
4-[10-(4-formylphenyl)-2,7,9,10-tetramethylphenanthren-9-yl]benzaldehyde
CID 58544515
benzene-1,3-dicarbaldehyde;ethane
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4-methyl-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)benzaldehyde
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4-methoxy-4-methyl-3H-quinoline-6-carbaldehyde
CID 163861362
3a,4,4-trimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indole-6-carbaldehyde
CID 122204762

Frequently Asked Questions

What is the IUPAC name of (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde?
The IUPAC name of (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde (CID 71560741) is (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde.
What is the SMILES notation for (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde?
The canonical SMILES for (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde is CC12[C@@]3(C)c4ccc(C=O)cc4[C@]1(C)c1ccc(C=O)cc1[C@]2(C)c1ccc(C=O)cc13.
What is the InChIKey of (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde?
The InChIKey is JLZJDZYPOYCVQZ-QNKVVAGZSA-N. The full InChI is InChI=1S/C29H24O3/c1-26-20-8-5-18(15-31)12-24(20)28(3)22-10-7-19(16-32)13-25(22)27(2,29(26,28)4)21-9-6-17(14-30)11-23(21)26/h5-16H,1-4H3/t26-,27-,28-,29?/m0/s1.
What are the key properties of (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde?
(1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde has a molecular weight of 420.51 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,15S)-1,8,15,22-tetramethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2(7),3,5,9(14),10,12,16(21),17,19-nonaene-4,11,18-tricarbaldehyde is sourced from PubChem (CID 71560741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).