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

C23H32O3 — CID 134267756

IUPAC(17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESC=C(OC)[C@H]1CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CCC21C
InChIInChI=1S/C23H32O3/c1-15(24-3)20-6-7-21-19-5-4-16-14-23(25-12-13-26-23)11-9-17(16)18(19)8-10-22(20,21)2/h8,19-21H,1,4-7,9-14H2,2-3H3/t19?,20-,21?,22?/m1/s1
InChIKeyHBRQRIUSMGAUSP-HARJDGEMSA-N
MW356.51 g/mol
LogP5.14
Rot. Bonds2

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

(17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] (PubChem CID 134267756) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
PubChem CID134267756
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
SMILESC=C(OC)[C@H]1CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CCC21C
InChIInChI=1S/C23H32O3/c1-15(24-3)20-6-7-21-19-5-4-16-14-23(25-12-13-26-23)11-9-17(16)18(19)8-10-22(20,21)2/h8,19-21H,1,4-7,9-14H2,2-3H3/t19?,20-,21?,22?/m1/s1
InChIKeyHBRQRIUSMGAUSP-HARJDGEMSA-N
XLogP5.14
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The IUPAC name of (17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] (CID 134267756) is (17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] is C=C(OC)[C@H]1CCC2C3CCC4=C(CCC5(C4)OCCO5)C3=CCC21C.
What is the InChIKey of (17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
The InChIKey is HBRQRIUSMGAUSP-HARJDGEMSA-N. The full InChI is InChI=1S/C23H32O3/c1-15(24-3)20-6-7-21-19-5-4-16-14-23(25-12-13-26-23)11-9-17(16)18(19)8-10-22(20,21)2/h8,19-21H,1,4-7,9-14H2,2-3H3/t19?,20-,21?,22?/m1/s1.
What are the key properties of (17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]?
(17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] has a molecular weight of 356.51 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (17'S)-17'-(1-methoxyethenyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 134267756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).