(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol

C26H44O3 — CID 88606147

IUPAC(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
SMILESCCCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5(CCOO5)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H44O3/c1-5-6-11-26(27)13-10-21-20-8-7-19-17-25(14-15-28-29-25)16-18(2)24(19,4)22(20)9-12-23(21,26)3/h18-22,27H,5-17H2,1-4H3/t18-,19-,20-,21-,22-,23-,24-,25?,26-/m0/s1
InChIKeyQVXWMDYNDKYCLR-QIYRPRBWSA-N
MW404.64 g/mol
LogP6.29
Rot. Bonds3

About (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol

(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol (PubChem CID 88606147) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol.

Molecular Properties

Compound Name(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
PubChem CID88606147
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol
SMILESCCCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5(CCOO5)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C26H44O3/c1-5-6-11-26(27)13-10-21-20-8-7-19-17-25(14-15-28-29-25)16-18(2)24(19,4)22(20)9-12-23(21,26)3/h18-22,27H,5-17H2,1-4H3/t18-,19-,20-,21-,22-,23-,24-,25?,26-/m0/s1
InChIKeyQVXWMDYNDKYCLR-QIYRPRBWSA-N
XLogP6.29
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol?
The IUPAC name of (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol (CID 88606147) is (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol.
What is the SMILES notation for (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol?
The canonical SMILES for (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol is CCCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC5(CCOO5)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol?
The InChIKey is QVXWMDYNDKYCLR-QIYRPRBWSA-N. The full InChI is InChI=1S/C26H44O3/c1-5-6-11-26(27)13-10-21-20-8-7-19-17-25(14-15-28-29-25)16-18(2)24(19,4)22(20)9-12-23(21,26)3/h18-22,27H,5-17H2,1-4H3/t18-,19-,20-,21-,22-,23-,24-,25?,26-/m0/s1.
What are the key properties of (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol?
(1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol has a molecular weight of 404.64 g/mol, XLogP of 6.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9S,10S,13S,14S,17S)-17-butyl-1,10,13-trimethylspiro[2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,3'-dioxolane]-17-ol is sourced from PubChem (CID 88606147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).