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

C24H32O3 — CID 121383459

IUPAC1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESCCC1=C(C(C)=O)[C@@]2(C)CC=C3C4=C(CCC3C2C1)CC1(CC4)OCCO1
InChIInChI=1S/C24H32O3/c1-4-16-13-21-20-6-5-17-14-24(26-11-12-27-24)10-8-18(17)19(20)7-9-23(21,3)22(16)15(2)25/h7,20-21H,4-6,8-14H2,1-3H3/t20?,21?,23-/m0/s1
InChIKeyYYKITRRHLFXLOZ-BBHUYCHWSA-N
MW368.52 g/mol
LogP5.27
Rot. Bonds2

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

1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (PubChem CID 121383459) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.

Molecular Properties

Compound Name1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
PubChem CID121383459
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
SMILESCCC1=C(C(C)=O)[C@@]2(C)CC=C3C4=C(CCC3C2C1)CC1(CC4)OCCO1
InChIInChI=1S/C24H32O3/c1-4-16-13-21-20-6-5-17-14-24(26-11-12-27-24)10-8-18(17)19(20)7-9-23(21,3)22(16)15(2)25/h7,20-21H,4-6,8-14H2,1-3H3/t20?,21?,23-/m0/s1
InChIKeyYYKITRRHLFXLOZ-BBHUYCHWSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The IUPAC name of 1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone (CID 121383459) is 1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone.
What is the SMILES notation for 1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The canonical SMILES for 1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is CCC1=C(C(C)=O)[C@@]2(C)CC=C3C4=C(CCC3C2C1)CC1(CC4)OCCO1.
What is the InChIKey of 1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
The InChIKey is YYKITRRHLFXLOZ-BBHUYCHWSA-N. The full InChI is InChI=1S/C24H32O3/c1-4-16-13-21-20-6-5-17-14-24(26-11-12-27-24)10-8-18(17)19(20)7-9-23(21,3)22(16)15(2)25/h7,20-21H,4-6,8-14H2,1-3H3/t20?,21?,23-/m0/s1.
What are the key properties of 1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone?
1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone has a molecular weight of 368.52 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(13'S)-16'-ethyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone is sourced from PubChem (CID 121383459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).