CID 72659093

C26H34O6 — CID 72659093

IUPAC—
SMILESCOC(=O)C1C=C2CC3(CCC2(C)C2=CCC4(C)C(CCC45CCC(=O)O5)C21)OCCO3
InChIInChI=1S/C26H34O6/c1-23-10-11-26(30-12-13-31-26)15-16(23)14-17(22(28)29-3)21-18(23)4-7-24(2)19(21)5-8-25(24)9-6-20(27)32-25/h4,14,17,19,21H,5-13,15H2,1-3H3
InChIKeyCBTHHJONDCZMQC-UHFFFAOYSA-N
MW442.55 g/mol
LogP4.09
Rot. Bonds1

About CID 72659093

CID 72659093 (PubChem CID 72659093) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol.

Molecular Properties

Compound NameCID 72659093
PubChem CID72659093
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name—
SMILESCOC(=O)C1C=C2CC3(CCC2(C)C2=CCC4(C)C(CCC45CCC(=O)O5)C21)OCCO3
InChIInChI=1S/C26H34O6/c1-23-10-11-26(30-12-13-31-26)15-16(23)14-17(22(28)29-3)21-18(23)4-7-24(2)19(21)5-8-25(24)9-6-20(27)32-25/h4,14,17,19,21H,5-13,15H2,1-3H3
InChIKeyCBTHHJONDCZMQC-UHFFFAOYSA-N
XLogP4.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (7R,8R,10S,13R,14R,17S)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 124897993
methyl (8R,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 129317533
methyl (7R,8S,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 40544147
methane;methyl (7R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 161131251
S-[(7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90923031
(7R,8R,10S,13S,14S,17R)-7-(2-hydroxy-2-methoxyacetyl)-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 71189716
(7R,8R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carbonitrile
CID 23257018
(7R,8S,10S,13S,14S,17R)-10,13-dimethyl-7-prop-2-enylspiro[2,4,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91532835
(7R,13S)-7-[2-(dimethylamino)ethylsulfanyl]-10,13-dimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143419638
deuterium monohydride;(7R,10R,13S)-7,10,11,13-tetramethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;(7R,10S,13S)-7,10,13-trimethylspiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 159234244
methyl (3S,7S,11R,17R)-11-acetyloxy-3-hydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 142894735
methyl (3S,7S,8S,10R,13S,14S,17R)-3,11-dihydroxy-10,13-dimethyl-5'-oxospiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 157403122

Frequently Asked Questions

What is the IUPAC name of CID 72659093?
The IUPAC name of CID 72659093 (CID 72659093) is not available.
What is the SMILES notation for CID 72659093?
The canonical SMILES for CID 72659093 is COC(=O)C1C=C2CC3(CCC2(C)C2=CCC4(C)C(CCC45CCC(=O)O5)C21)OCCO3.
What is the InChIKey of CID 72659093?
The InChIKey is CBTHHJONDCZMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O6/c1-23-10-11-26(30-12-13-31-26)15-16(23)14-17(22(28)29-3)21-18(23)4-7-24(2)19(21)5-8-25(24)9-6-20(27)32-25/h4,14,17,19,21H,5-13,15H2,1-3H3.
What are the key properties of CID 72659093?
CID 72659093 has a molecular weight of 442.55 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72659093 is sourced from PubChem (CID 72659093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).