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

C23H32O4 — CID 11068730

IUPAC1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one
SMILESCCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C23H32O4/c1-3-20(24)23(25)11-8-19-18-5-4-15-14-22(26-12-13-27-22)10-7-16(15)17(18)6-9-21(19,23)2/h6,18-19,25H,3-5,7-14H2,1-2H3/t18-,19+,21+,23+/m1/s1
InChIKeySZQHALQLUVOQLO-SQVLJLFZSA-N
MW372.51 g/mol
LogP4.08
Rot. Bonds2

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

1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one (PubChem CID 11068730) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one.

Molecular Properties

Compound Name1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one
PubChem CID11068730
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one
SMILESCCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C
InChIInChI=1S/C23H32O4/c1-3-20(24)23(25)11-8-19-18-5-4-15-14-22(26-12-13-27-22)10-7-16(15)17(18)6-9-21(19,23)2/h6,18-19,25H,3-5,7-14H2,1-2H3/t18-,19+,21+,23+/m1/s1
InChIKeySZQHALQLUVOQLO-SQVLJLFZSA-N
XLogP4.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one?
The IUPAC name of 1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one (CID 11068730) is 1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one.
What is the SMILES notation for 1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one?
The canonical SMILES for 1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one is CCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21C.
What is the InChIKey of 1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one?
The InChIKey is SZQHALQLUVOQLO-SQVLJLFZSA-N. The full InChI is InChI=1S/C23H32O4/c1-3-20(24)23(25)11-8-19-18-5-4-15-14-22(26-12-13-27-22)10-7-16(15)17(18)6-9-21(19,23)2/h6,18-19,25H,3-5,7-14H2,1-2H3/t18-,19+,21+,23+/m1/s1.
What are the key properties of 1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one?
1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one has a molecular weight of 372.51 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,13S,14S,17R)-17-hydroxy-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]propan-1-one is sourced from PubChem (CID 11068730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).