CID 168990521

C25H38O5 — CID 168990521

IUPAC—
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC21OOC2(CCCCC2)OO1
InChIInChI=1S/C25H38O5/c1-22-13-8-18(26)16-17(22)6-7-19-20(22)9-14-23(2)21(19)10-15-25(23)29-27-24(28-30-25)11-4-3-5-12-24/h6,18-21,26H,3-5,7-16H2,1-2H3
InChIKeyDDCFCPUWRANIHU-UHFFFAOYSA-N
MW418.57 g/mol
LogP5.58
Rot. Bonds

About CID 168990521

CID 168990521 (PubChem CID 168990521) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol.

Molecular Properties

Compound NameCID 168990521
PubChem CID168990521
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name—
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC21OOC2(CCCCC2)OO1
InChIInChI=1S/C25H38O5/c1-22-13-8-18(26)16-17(22)6-7-19-20(22)9-14-23(2)21(19)10-15-25(23)29-27-24(28-30-25)11-4-3-5-12-24/h6,18-21,26H,3-5,7-16H2,1-2H3
InChIKeyDDCFCPUWRANIHU-UHFFFAOYSA-N
XLogP5.58
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(3S,8R,9S,10R,13S,14S)-5',5',10,13-tetramethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxane]-3-ol
CID 130227123
(3S,8S,9R,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 7725229
(17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 131965784
(3R,8S,9S,10R,13S,14R,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 11914255
(3R,8R,9S,10R,13S,14S,17S)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxirane]-3-ol
CID 95560712
(3R,8S,9R,10R,13S,14S,17R)-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxetane]-3-ol
CID 7088395
(3S,8R,9S,10R,13R,14R,17S)-17-(2-chloroethynyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867714
(8R,9R,10R,13S,14S)-17-bromo-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 91425385
(3S,8R,9S,10S,13R,14R,17S)-17-ethynyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11867745
actinium;(10R,13S)-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;(10'R,13'S)-3'-hydroxy-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-7'-one
CID 157490658
(8R,9R,10R,13S,14S)-10,13-dimethyl-17-(trifluoromethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 69043721

Frequently Asked Questions

What is the IUPAC name of CID 168990521?
The IUPAC name of CID 168990521 (CID 168990521) is not available.
What is the SMILES notation for CID 168990521?
The canonical SMILES for CID 168990521 is CC12CCC(O)CC1=CCC1C2CCC2(C)C1CCC21OOC2(CCCCC2)OO1.
What is the InChIKey of CID 168990521?
The InChIKey is DDCFCPUWRANIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O5/c1-22-13-8-18(26)16-17(22)6-7-19-20(22)9-14-23(2)21(19)10-15-25(23)29-27-24(28-30-25)11-4-3-5-12-24/h6,18-21,26H,3-5,7-16H2,1-2H3.
What are the key properties of CID 168990521?
CID 168990521 has a molecular weight of 418.57 g/mol, XLogP of 5.58, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168990521 is sourced from PubChem (CID 168990521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).