[(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate

C25H37NO6 — CID 174217376

IUPAC[(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate
SMILESCC(=O)OC1[C@H](O)[C@@H](N(C)C)C=C2CC[C@H]3[C@@H]4CCC5(OCCO5)[C@@]4(C)CC(=O)[C@@H]3[C@]21C
InChIInChI=1S/C25H37NO6/c1-14(27)32-22-21(29)18(26(4)5)12-15-6-7-16-17-8-9-25(30-10-11-31-25)23(17,2)13-19(28)20(16)24(15,22)3/h12,16-18,20-22,29H,6-11,13H2,1-5H3/t16-,17-,18-,20+,21+,22?,23-,24-/m0/s1
InChIKeyPOFKZSPVQGCHAF-DFGMOCRFSA-N
MW447.57 g/mol
LogP2.31
Rot. Bonds2

About [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate

[(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate (PubChem CID 174217376) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate.

Molecular Properties

Compound Name[(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate
PubChem CID174217376
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Name[(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate
SMILESCC(=O)OC1[C@H](O)[C@@H](N(C)C)C=C2CC[C@H]3[C@@H]4CCC5(OCCO5)[C@@]4(C)CC(=O)[C@@H]3[C@]21C
InChIInChI=1S/C25H37NO6/c1-14(27)32-22-21(29)18(26(4)5)12-15-6-7-16-17-8-9-25(30-10-11-31-25)23(17,2)13-19(28)20(16)24(15,22)3/h12,16-18,20-22,29H,6-11,13H2,1-5H3/t16-,17-,18-,20+,21+,22?,23-,24-/m0/s1
InChIKeyPOFKZSPVQGCHAF-DFGMOCRFSA-N
XLogP2.31
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate with MolForge

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Related Compounds

(8'S,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 14601725
(8'S,10'R,13'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene]-3',11'-dione
CID 70952181
CID 135033470
CID 135033470
(2R,3S,8S,9S,10R,13S,14S)-3-(dimethylamino)-1,2-dihydroxy-17-iodo-10,13-dimethyl-1,2,3,6,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
CID 174217381
CID 125035711
CID 125035711
(8'S,10'S,13'R)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 164643719
(3S,8R,9S,10R,13S,14S)-10,13-dimethylspiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 169440381
CID 158203230
CID 158203230
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-6-methyloxane-2-carboxylate
CID 51063357
(1'R,4'S,5'S,9'S,12'S,13'S,14'S,16'R,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde
CID 24897580
(1'R,4'S,5'S,9'S,12'S,13'S,14'R,16'S,18'S,21'R)-21'-hydroxy-9',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,8'-15,20-dioxa-17-azahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane]-17'-carbaldehyde
CID 139117129

Frequently Asked Questions

What is the IUPAC name of [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate?
The IUPAC name of [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate (CID 174217376) is [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate.
What is the SMILES notation for [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate?
The canonical SMILES for [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate is CC(=O)OC1[C@H](O)[C@@H](N(C)C)C=C2CC[C@H]3[C@@H]4CCC5(OCCO5)[C@@]4(C)CC(=O)[C@@H]3[C@]21C.
What is the InChIKey of [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate?
The InChIKey is POFKZSPVQGCHAF-DFGMOCRFSA-N. The full InChI is InChI=1S/C25H37NO6/c1-14(27)32-22-21(29)18(26(4)5)12-15-6-7-16-17-8-9-25(30-10-11-31-25)23(17,2)13-19(28)20(16)24(15,22)3/h12,16-18,20-22,29H,6-11,13H2,1-5H3/t16-,17-,18-,20+,21+,22?,23-,24-/m0/s1.
What are the key properties of [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate?
[(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate has a molecular weight of 447.57 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2'R,3'S,8'S,9'S,10'R,13'S,14'S)-3'-(dimethylamino)-2'-hydroxy-10',13'-dimethyl-11'-oxospiro[1,3-dioxolane-2,17'-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-1'-yl] acetate is sourced from PubChem (CID 174217376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).