CID 145398696

C26H43BO2 — CID 145398696

IUPAC—
SMILES[B]C(O)(CCCC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
InChIInChI=1S/C26H43BO2/c1-17(2)26(27,29)13-5-6-18-8-10-22-21-9-7-19-16-20(28)11-14-25(19,4)23(21)12-15-24(18,22)3/h7,17-18,20-23,28-29H,5-6,8-16H2,1-4H3
InChIKeyYSUYXVBGBILPFJ-UHFFFAOYSA-N
MW398.44 g/mol
LogP5.61
Rot. Bonds5

About CID 145398696

CID 145398696 (PubChem CID 145398696) has the molecular formula C26H43BO2 and a molecular weight of 398.44 g/mol.

Molecular Properties

Compound NameCID 145398696
PubChem CID145398696
Molecular FormulaC26H43BO2
Molecular Weight398.44 g/mol
Exact Mass398.34
IUPAC Name—
SMILES[B]C(O)(CCCC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
InChIInChI=1S/C26H43BO2/c1-17(2)26(27,29)13-5-6-18-8-10-22-21-9-7-19-16-20(28)11-14-25(19,4)23(21)12-15-24(18,22)3/h7,17-18,20-23,28-29H,5-6,8-16H2,1-4H3
InChIKeyYSUYXVBGBILPFJ-UHFFFAOYSA-N
XLogP5.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,8S,9S,10R,13R,14S,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180825
(3S,10R,13R,17S)-17-(4-hydroxy-4-methylpentyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 71509526
(10R)-17-(5-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230544
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
ethane;17-(4-hydroxy-4-methyloctyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939522
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184
(3S,10R,13R,17S)-17-(4-cyclobutylbutyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168939525
10,13-dimethyl-17-(5,5,5-trifluoro-4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane
CID 168938901
(3S,8S,9S,10R,13R,14S,17S)-17-hexyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180832
(17S)-10,13-dimethyl-17-(4-methylhex-5-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145061972

Frequently Asked Questions

What is the IUPAC name of CID 145398696?
The IUPAC name of CID 145398696 (CID 145398696) is not available.
What is the SMILES notation for CID 145398696?
The canonical SMILES for CID 145398696 is [B]C(O)(CCCC1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.
What is the InChIKey of CID 145398696?
The InChIKey is YSUYXVBGBILPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43BO2/c1-17(2)26(27,29)13-5-6-18-8-10-22-21-9-7-19-16-20(28)11-14-25(19,4)23(21)12-15-24(18,22)3/h7,17-18,20-23,28-29H,5-6,8-16H2,1-4H3.
What are the key properties of CID 145398696?
CID 145398696 has a molecular weight of 398.44 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145398696 is sourced from PubChem (CID 145398696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).