4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid

C25H34O5 — CID 71090857

IUPAC4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid
SMILESCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)O)CC4(OCCO4)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C25H34O5/c1-15-12-20-16(13-21(15)26)6-7-19-18(20)8-9-24(2)23(19)17(4-3-5-22(27)28)14-25(24)29-10-11-30-25/h12-13,17-19,23,26H,3-11,14H2,1-2H3,(H,27,28)/t17-,18-,19+,23-,24-/m0/s1
InChIKeyPERATHMXRQRBGK-WKOQFBQUSA-N
MW414.54 g/mol
LogP4.78
Rot. Bonds4

About 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid

4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid (PubChem CID 71090857) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid.

Molecular Properties

Compound Name4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid
PubChem CID71090857
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid
SMILESCc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)O)CC4(OCCO4)[C@@]3(C)CC[C@H]21
InChIInChI=1S/C25H34O5/c1-15-12-20-16(13-21(15)26)6-7-19-18(20)8-9-24(2)23(19)17(4-3-5-22(27)28)14-25(24)29-10-11-30-25/h12-13,17-19,23,26H,3-11,14H2,1-2H3,(H,27,28)/t17-,18-,19+,23-,24-/m0/s1
InChIKeyPERATHMXRQRBGK-WKOQFBQUSA-N
XLogP4.78
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoate
CID 71090858
4-[(13S,15S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 66859246
4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoic acid
CID 58115430
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
(8R,9S,13S,14S,15R)-3-hydroxy-2-methoxy-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 15948917
(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 134840225
[(8R,9S,13S,14S,15S)-17,17-difluoro-13-methyl-15-(4-morpholin-4-yl-4-oxobutyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 59822063
methyl 4-[(8R,9S,13S,14S,15S)-2-ethoxy-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanoate
CID 66859868
[(8R,9S,13S,14S,15S)-15-[4-(cyclohexylamino)-4-oxobutyl]-17,17-difluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]boronic acid
CID 68806210
(8'R,13'S)-13',15'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene];ethane
CID 143646895
5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide
CID 143335696
N-benzyl-4-[(8R,9S,13S,14S,15S)-3-hydroxy-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]butanamide
CID 15950278

Frequently Asked Questions

What is the IUPAC name of 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid?
The IUPAC name of 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid (CID 71090857) is 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid.
What is the SMILES notation for 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid?
The canonical SMILES for 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid is Cc1cc2c(cc1O)CC[C@H]1[C@@H]3[C@@H](CCCC(=O)O)CC4(OCCO4)[C@@]3(C)CC[C@H]21.
What is the InChIKey of 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid?
The InChIKey is PERATHMXRQRBGK-WKOQFBQUSA-N. The full InChI is InChI=1S/C25H34O5/c1-15-12-20-16(13-21(15)26)6-7-19-18(20)8-9-24(2)23(19)17(4-3-5-22(27)28)14-25(24)29-10-11-30-25/h12-13,17-19,23,26H,3-11,14H2,1-2H3,(H,27,28)/t17-,18-,19+,23-,24-/m0/s1.
What are the key properties of 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid?
4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid has a molecular weight of 414.54 g/mol, XLogP of 4.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8'R,9'S,13'S,14'S,15'S)-3'-hydroxy-2',13'-dimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-15'-yl]butanoic acid is sourced from PubChem (CID 71090857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).