(1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol

C26H42O4Si — CID 67350629

IUPAC(1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol
SMILESCC[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C26H42O4Si/c1-6-23(27)26(30-31(3,4)5)14-11-22-21-8-7-18-17-25(28-15-16-29-25)13-10-19(18)20(21)9-12-24(22,26)2/h9,21-23,27H,6-8,10-17H2,1-5H3/t21-,22+,23+,24+,26+/m1/s1
InChIKeyNUXGNZFDKQGHTD-VEGWMBEDSA-N
MW446.70 g/mol
LogP5.73
Rot. Bonds4

About (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol

(1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol (PubChem CID 67350629) has the molecular formula C26H42O4Si and a molecular weight of 446.70 g/mol. Its IUPAC name is (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol
PubChem CID67350629
Molecular FormulaC26H42O4Si
Molecular Weight446.70 g/mol
Exact Mass446.29
IUPAC Name(1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol
SMILESCC[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C26H42O4Si/c1-6-23(27)26(30-31(3,4)5)14-11-22-21-8-7-18-17-25(28-15-16-29-25)13-10-19(18)20(21)9-12-24(22,26)2/h9,21-23,27H,6-8,10-17H2,1-5H3/t21-,22+,23+,24+,26+/m1/s1
InChIKeyNUXGNZFDKQGHTD-VEGWMBEDSA-N
XLogP5.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.70
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol?
The IUPAC name of (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol (CID 67350629) is (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol.
What is the SMILES notation for (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol?
The canonical SMILES for (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol is CC[C@H](O)[C@@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C.
What is the InChIKey of (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol?
The InChIKey is NUXGNZFDKQGHTD-VEGWMBEDSA-N. The full InChI is InChI=1S/C26H42O4Si/c1-6-23(27)26(30-31(3,4)5)14-11-22-21-8-7-18-17-25(28-15-16-29-25)13-10-19(18)20(21)9-12-24(22,26)2/h9,21-23,27H,6-8,10-17H2,1-5H3/t21-,22+,23+,24+,26+/m1/s1.
What are the key properties of (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol?
(1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol has a molecular weight of 446.70 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(8S,13S,14S,17R)-13-methyl-17-trimethylsilyloxyspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-ol is sourced from PubChem (CID 67350629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).