CID 77472880

C22H34O6 — CID 77472880

IUPAC—
SMILESCC1(CCC(=O)O)C2CCC3(C)C(CCC34OCCO4)C2CCC12OCCO2
InChIInChI=1S/C22H34O6/c1-19-7-4-16-15(17(19)5-10-22(19)27-13-14-28-22)3-9-21(25-11-12-26-21)20(16,2)8-6-18(23)24/h15-17H,3-14H2,1-2H3,(H,23,24)
InChIKeyBSQCLLCDMKKNOS-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.58
Rot. Bonds3

About CID 77472880

CID 77472880 (PubChem CID 77472880) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol.

Molecular Properties

Compound NameCID 77472880
PubChem CID77472880
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name—
SMILESCC1(CCC(=O)O)C2CCC3(C)C(CCC34OCCO4)C2CCC12OCCO2
InChIInChI=1S/C22H34O6/c1-19-7-4-16-15(17(19)5-10-22(19)27-13-14-28-22)3-9-21(25-11-12-26-21)20(16,2)8-6-18(23)24/h15-17H,3-14H2,1-2H3,(H,23,24)
InChIKeyBSQCLLCDMKKNOS-UHFFFAOYSA-N
XLogP3.58
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1'S,2'S,4'R,6'S,8'S,11'S,12'S,16'R)-2',8',16'-trimethylspiro[1,3-dioxolane-2,15'-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecane]
CID 11887768
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(2'S,8'S,11'R,12'S,16'S)-2',16'-dimethyl-5'-nitrosospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]
CID 123679351
(3'R,8'R,9'S,10'S,13'S,14'S)-3'-(3-hydroxypropyl)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
CID 11315355
CID 144797601
CID 144797601
(5'R,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 99566344
(5'R,8'R,9'S,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 11868104
(5'R,8'S,9'R,10'S,13'R,14'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-one
CID 124911722
2',16'-dimethylspiro[1,3-dioxolane-2,15'-5-oxatetracyclo[9.7.0.02,8.012,16]octadecane]-6'-one
CID 76731993
(5'S,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]
CID 11872550

Frequently Asked Questions

What is the IUPAC name of CID 77472880?
The IUPAC name of CID 77472880 (CID 77472880) is not available.
What is the SMILES notation for CID 77472880?
The canonical SMILES for CID 77472880 is CC1(CCC(=O)O)C2CCC3(C)C(CCC34OCCO4)C2CCC12OCCO2.
What is the InChIKey of CID 77472880?
The InChIKey is BSQCLLCDMKKNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-19-7-4-16-15(17(19)5-10-22(19)27-13-14-28-22)3-9-21(25-11-12-26-21)20(16,2)8-6-18(23)24/h15-17H,3-14H2,1-2H3,(H,23,24).
What are the key properties of CID 77472880?
CID 77472880 has a molecular weight of 394.51 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 77472880 is sourced from PubChem (CID 77472880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).