CID 85434738

C27H42O5 — CID 85434738

IUPAC—
SMILESCCCCC1(O)CC2(C)C(CCC23OCCO3)C2CC=C3CC4(CCC3(C)C21)OCCO4
InChIInChI=1S/C27H42O5/c1-4-5-9-25(28)18-24(3)21(8-10-27(24)31-15-16-32-27)20-7-6-19-17-26(29-13-14-30-26)12-11-23(19,2)22(20)25/h6,20-22,28H,4-5,7-18H2,1-3H3
InChIKeyUIMANAXZBMQUBJ-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.97
Rot. Bonds3

About CID 85434738

CID 85434738 (PubChem CID 85434738) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol.

Molecular Properties

Compound NameCID 85434738
PubChem CID85434738
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Name—
SMILESCCCCC1(O)CC2(C)C(CCC23OCCO3)C2CC=C3CC4(CCC3(C)C21)OCCO4
InChIInChI=1S/C27H42O5/c1-4-5-9-25(28)18-24(3)21(8-10-27(24)31-15-16-32-27)20-7-6-19-17-26(29-13-14-30-26)12-11-23(19,2)22(20)25/h6,20-22,28H,4-5,7-18H2,1-3H3
InChIKeyUIMANAXZBMQUBJ-UHFFFAOYSA-N
XLogP4.97
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 125035711
CID 125035711
CID 13370497
CID 13370497
17'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 3782755
CID 22799609
CID 22799609
(8'R,9'R,10'R,13'S,14'R,17'S)-10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 139024434
10',13'-dimethyl-17'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 14445373
CID 40544151
CID 40544151
CID 11872269
CID 11872269
CID 22847993
CID 22847993
CID 54514194
CID 54514194
(8S,9S,10R,13S,14R,17R)-17-hydroxy-17-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-10,13-dimethylspiro[1,2,4,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-11-one
CID 125036426
(8'R,9'S,10'R,13'S,14'S,17'R)-17'-hydroxy-5,5,10',13'-tetramethylspiro[1,3-dioxane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-carbonitrile
CID 102057153

Frequently Asked Questions

What is the IUPAC name of CID 85434738?
The IUPAC name of CID 85434738 (CID 85434738) is not available.
What is the SMILES notation for CID 85434738?
The canonical SMILES for CID 85434738 is CCCCC1(O)CC2(C)C(CCC23OCCO3)C2CC=C3CC4(CCC3(C)C21)OCCO4.
What is the InChIKey of CID 85434738?
The InChIKey is UIMANAXZBMQUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-4-5-9-25(28)18-24(3)21(8-10-27(24)31-15-16-32-27)20-7-6-19-17-26(29-13-14-30-26)12-11-23(19,2)22(20)25/h6,20-22,28H,4-5,7-18H2,1-3H3.
What are the key properties of CID 85434738?
CID 85434738 has a molecular weight of 446.63 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 85434738 is sourced from PubChem (CID 85434738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).