1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone

C24H30O3 — CID 90980264

IUPAC1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESC#C[C@H]1CC2(CC3=C1C1=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]1CC3)OCCO2
InChIInChI=1S/C24H30O3/c1-4-16-13-24(26-11-12-27-24)14-17-5-6-18-19(22(16)17)9-10-23(3)20(15(2)25)7-8-21(18)23/h1,9,16,18,20-21H,5-8,10-14H2,2-3H3/t16-,18+,20+,21-,23+/m0/s1
InChIKeyJUNBUPKEZKMHRB-LUTKVVSBSA-N
MW366.50 g/mol
LogP4.43
Rot. Bonds1

About 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone

1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (PubChem CID 90980264) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.

Molecular Properties

Compound Name1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
PubChem CID90980264
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESC#C[C@H]1CC2(CC3=C1C1=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]1CC3)OCCO2
InChIInChI=1S/C24H30O3/c1-4-16-13-24(26-11-12-27-24)14-17-5-6-18-19(22(16)17)9-10-23(3)20(15(2)25)7-8-21(18)23/h1,9,16,18,20-21H,5-8,10-14H2,2-3H3/t16-,18+,20+,21-,23+/m0/s1
InChIKeyJUNBUPKEZKMHRB-LUTKVVSBSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The IUPAC name of 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (CID 90980264) is 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.
What is the SMILES notation for 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The canonical SMILES for 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is C#C[C@H]1CC2(CC3=C1C1=CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]1CC3)OCCO2.
What is the InChIKey of 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The InChIKey is JUNBUPKEZKMHRB-LUTKVVSBSA-N. The full InChI is InChI=1S/C24H30O3/c1-4-16-13-24(26-11-12-27-24)14-17-5-6-18-19(22(16)17)9-10-23(3)20(15(2)25)7-8-21(18)23/h1,9,16,18,20-21H,5-8,10-14H2,2-3H3/t16-,18+,20+,21-,23+/m0/s1.
What are the key properties of 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone has a molecular weight of 366.50 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1'R,8'S,13'S,14'S,17'S)-1'-ethynyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is sourced from PubChem (CID 90980264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).