CID 174091717

C27H41B3O3 — CID 174091717

IUPAC—
SMILES[B]C1([B])/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C(=C)[C@@H](O)C[C@]1([B])O
InChIInChI=1S/C27H41B3O3/c1-17(8-6-14-24(3,4)32)20-12-13-22-19(9-7-15-25(20,22)5)10-11-21-18(2)23(31)16-26(28,33)27(21,29)30/h10-11,17,20,22-23,31-33H,2,6-9,12-16H2,1,3-5H3/b19-10+,21-11+/t17-,20-,22+,23+,25-,26+/m1/s1
InChIKeyXRMLGJVCLDFRQA-HXRBZYDMSA-N
MW446.06 g/mol
LogP4.26
Rot. Bonds6

About CID 174091717

CID 174091717 (PubChem CID 174091717) has the molecular formula C27H41B3O3 and a molecular weight of 446.06 g/mol.

Molecular Properties

Compound NameCID 174091717
PubChem CID174091717
Molecular FormulaC27H41B3O3
Molecular Weight446.06 g/mol
Exact Mass446.33
IUPAC Name—
SMILES[B]C1([B])/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C(=C)[C@@H](O)C[C@]1([B])O
InChIInChI=1S/C27H41B3O3/c1-17(8-6-14-24(3,4)32)20-12-13-22-19(9-7-15-25(20,22)5)10-11-21-18(2)23(31)16-26(28,33)27(21,29)30/h10-11,17,20,22-23,31-33H,2,6-9,12-16H2,1,3-5H3/b19-10+,21-11+/t17-,20-,22+,23+,25-,26+/m1/s1
InChIKeyXRMLGJVCLDFRQA-HXRBZYDMSA-N
XLogP4.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.06
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3R)-5-[2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1-methyl-4-methylidenecyclohexane-1,3-diol
CID 90894159
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
cis-(1R,3R,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
CID 121290072
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57358782
(1R,5E)-5-[2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
CID 130385273
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019052
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,4-dimethylidenecyclohexane-1,3-diol
CID 89472487
trans-(1S,2R,3Z)-3-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,2-diol
CID 138987994
deuterium monohydride;methane;trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 169424948
(2R,4Z)-4-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methylidenecyclohexane-1,2-diol
CID 174910674
trans-(1R,3R)-5-[2-[1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,2,3-triol
CID 91606978

Frequently Asked Questions

What is the IUPAC name of CID 174091717?
The IUPAC name of CID 174091717 (CID 174091717) is not available.
What is the SMILES notation for CID 174091717?
The canonical SMILES for CID 174091717 is [B]C1([B])/C(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C(=C)[C@@H](O)C[C@]1([B])O.
What is the InChIKey of CID 174091717?
The InChIKey is XRMLGJVCLDFRQA-HXRBZYDMSA-N. The full InChI is InChI=1S/C27H41B3O3/c1-17(8-6-14-24(3,4)32)20-12-13-22-19(9-7-15-25(20,22)5)10-11-21-18(2)23(31)16-26(28,33)27(21,29)30/h10-11,17,20,22-23,31-33H,2,6-9,12-16H2,1,3-5H3/b19-10+,21-11+/t17-,20-,22+,23+,25-,26+/m1/s1.
What are the key properties of CID 174091717?
CID 174091717 has a molecular weight of 446.06 g/mol, XLogP of 4.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174091717 is sourced from PubChem (CID 174091717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).