CID 22847993

C25H36O6 — CID 22847993

IUPAC—
SMILESCC(=O)OC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3
InChIInChI=1S/C25H36O6/c1-17(26)27-16-23-9-10-24(28-11-12-29-24)15-18(23)3-4-19-20-6-8-25(30-13-14-31-25)22(20,2)7-5-21(19)23/h3,19-21H,4-16H2,1-2H3/t19-,20-,21-,22-,23+/m0/s1
InChIKeyRSIJLRABDAOOHC-XZCBWCRCSA-N
MW432.56 g/mol
LogP3.98
Rot. Bonds2

About CID 22847993

CID 22847993 (PubChem CID 22847993) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol.

Molecular Properties

Compound NameCID 22847993
PubChem CID22847993
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name—
SMILESCC(=O)OC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3
InChIInChI=1S/C25H36O6/c1-17(26)27-16-23-9-10-24(28-11-12-29-24)15-18(23)3-4-19-20-6-8-25(30-13-14-31-25)22(20,2)7-5-21(19)23/h3,19-21H,4-16H2,1-2H3/t19-,20-,21-,22-,23+/m0/s1
InChIKeyRSIJLRABDAOOHC-XZCBWCRCSA-N
XLogP3.98
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.98
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

CID 13370497
CID 13370497
CID 54514194
CID 54514194
[2-[(13S)-10-(acetylsulfanylmethyl)-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]-2-oxoethyl] acetate
CID 58635939
[(17'S)-17'-acetyl-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl] acetate
CID 117066290
CID 125035711
CID 125035711
1-(10',13'-dimethyl-17'-trimethylsilyloxyspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl)ethanone
CID 4518413
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
(8R,9S,10R,13S,14S,17S)-10-ethyl-17-methoxy-13-methylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 90346949
CID 85434738
CID 85434738
CID 40544151
CID 40544151
(3R,8R,9S,10S,13R,14R)-3-chloro-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867973
(3S,8R,10R,13S,14S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 146888028

Frequently Asked Questions

What is the IUPAC name of CID 22847993?
The IUPAC name of CID 22847993 (CID 22847993) is not available.
What is the SMILES notation for CID 22847993?
The canonical SMILES for CID 22847993 is CC(=O)OC[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1)OCCO3.
What is the InChIKey of CID 22847993?
The InChIKey is RSIJLRABDAOOHC-XZCBWCRCSA-N. The full InChI is InChI=1S/C25H36O6/c1-17(26)27-16-23-9-10-24(28-11-12-29-24)15-18(23)3-4-19-20-6-8-25(30-13-14-31-25)22(20,2)7-5-21(19)23/h3,19-21H,4-16H2,1-2H3/t19-,20-,21-,22-,23+/m0/s1.
What are the key properties of CID 22847993?
CID 22847993 has a molecular weight of 432.56 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22847993 is sourced from PubChem (CID 22847993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).