CID 11812389

C25H36O7 — CID 11812389

IUPAC—
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@]23OCOC32COCO2)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C25H36O7/c1-15(26)32-20-11-23(3)19(7-9-24(23)25(31-14-29-24)12-28-13-30-25)18-5-4-16-10-17(27)6-8-22(16,2)21(18)20/h4,17-21,27H,5-14H2,1-3H3/t17-,18-,19-,20-,21+,22-,23-,24+,25?/m0/s1
InChIKeyXIEIXXHKMBSVAI-HBLWVBLWSA-N
MW448.56 g/mol
LogP3.30
Rot. Bonds1

About CID 11812389

CID 11812389 (PubChem CID 11812389) has the molecular formula C25H36O7 and a molecular weight of 448.56 g/mol.

Molecular Properties

Compound NameCID 11812389
PubChem CID11812389
Molecular FormulaC25H36O7
Molecular Weight448.56 g/mol
Exact Mass448.25
IUPAC Name—
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@]23OCOC32COCO2)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]21
InChIInChI=1S/C25H36O7/c1-15(26)32-20-11-23(3)19(7-9-24(23)25(31-14-29-24)12-28-13-30-25)18-5-4-16-10-17(27)6-8-22(16,2)21(18)20/h4,17-21,27H,5-14H2,1-3H3/t17-,18-,19-,20-,21+,22-,23-,24+,25?/m0/s1
InChIKeyXIEIXXHKMBSVAI-HBLWVBLWSA-N
XLogP3.30
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,8S,9S,10R,11S,13S,14S)-17-(aminomethyl)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 70632674
SCHEMBL2077084
CID 59810282
(10R,13S)-10,13-dimethyl-11-phenylmethoxyspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 54042297
(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
(8S,9S,10R,11S,13S,14S,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 67710655
(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,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
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
1-[(3S,8S,10R,13S)-3-hydroxy-17-methoxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 129162590

Frequently Asked Questions

What is the IUPAC name of CID 11812389?
The IUPAC name of CID 11812389 (CID 11812389) is not available.
What is the SMILES notation for CID 11812389?
The canonical SMILES for CID 11812389 is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@]23OCOC32COCO2)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]21.
What is the InChIKey of CID 11812389?
The InChIKey is XIEIXXHKMBSVAI-HBLWVBLWSA-N. The full InChI is InChI=1S/C25H36O7/c1-15(26)32-20-11-23(3)19(7-9-24(23)25(31-14-29-24)12-28-13-30-25)18-5-4-16-10-17(27)6-8-22(16,2)21(18)20/h4,17-21,27H,5-14H2,1-3H3/t17-,18-,19-,20-,21+,22-,23-,24+,25?/m0/s1.
What are the key properties of CID 11812389?
CID 11812389 has a molecular weight of 448.56 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11812389 is sourced from PubChem (CID 11812389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).