(5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

C28H38O5 — CID 10647391

IUPAC(5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12CC[C@@H]3[C@H]4CCC5(C[C@@H]4C[C@@H](OCOCc4ccccc4)[C@H]3[C@@H]1CCC2=O)OCCO5
InChIInChI=1S/C28H38O5/c1-27-11-9-22-21-10-12-28(32-13-14-33-28)16-20(21)15-24(26(22)23(27)7-8-25(27)29)31-18-30-17-19-5-3-2-4-6-19/h2-6,20-24,26H,7-18H2,1H3/t20-,21-,22+,23-,24+,26+,27-/m0/s1
InChIKeyJTJCKFIKQPLNIJ-GKXJUVJCSA-N
MW454.61 g/mol
LogP5.12
Rot. Bonds5

About (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one

(5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (PubChem CID 10647391) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.

Molecular Properties

Compound Name(5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
PubChem CID10647391
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
SMILESC[C@]12CC[C@@H]3[C@H]4CCC5(C[C@@H]4C[C@@H](OCOCc4ccccc4)[C@H]3[C@@H]1CCC2=O)OCCO5
InChIInChI=1S/C28H38O5/c1-27-11-9-22-21-10-12-28(32-13-14-33-28)16-20(21)15-24(26(22)23(27)7-8-25(27)29)31-18-30-17-19-5-3-2-4-6-19/h2-6,20-24,26H,7-18H2,1H3/t20-,21-,22+,23-,24+,26+,27-/m0/s1
InChIKeyJTJCKFIKQPLNIJ-GKXJUVJCSA-N
XLogP5.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The IUPAC name of (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one (CID 10647391) is (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one.
What is the SMILES notation for (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The canonical SMILES for (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is C[C@]12CC[C@@H]3[C@H]4CCC5(C[C@@H]4C[C@@H](OCOCc4ccccc4)[C@H]3[C@@H]1CCC2=O)OCCO5.
What is the InChIKey of (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
The InChIKey is JTJCKFIKQPLNIJ-GKXJUVJCSA-N. The full InChI is InChI=1S/C28H38O5/c1-27-11-9-22-21-10-12-28(32-13-14-33-28)16-20(21)15-24(26(22)23(27)7-8-25(27)29)31-18-30-17-19-5-3-2-4-6-19/h2-6,20-24,26H,7-18H2,1H3/t20-,21-,22+,23-,24+,26+,27-/m0/s1.
What are the key properties of (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one?
(5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one has a molecular weight of 454.61 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9R,10S,13S,14S)-13-methyl-7-(phenylmethoxymethoxy)spiro[1,2,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one is sourced from PubChem (CID 10647391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).