(5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol

C30H41NO3 — CID 67696497

IUPAC(5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
SMILESCC=C1CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]12C)OCCO5
InChIInChI=1S/C30H41NO3/c1-5-21-8-11-25-23-12-14-29(32)19-30(33-16-17-34-30)15-13-26(29)27(23)24(18-28(21,25)2)20-6-9-22(10-7-20)31(3)4/h5-7,9-10,23-25,32H,8,11-19H2,1-4H3/t23-,24+,25-,28+,29+/m0/s1
InChIKeyHEEDGUIHSIRWQH-CDMRJBIDSA-N
MW463.66 g/mol
LogP5.97
Rot. Bonds2

About (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol

(5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol (PubChem CID 67696497) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol.

Molecular Properties

Compound Name(5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
PubChem CID67696497
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name(5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol
SMILESCC=C1CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]12C)OCCO5
InChIInChI=1S/C30H41NO3/c1-5-21-8-11-25-23-12-14-29(32)19-30(33-16-17-34-30)15-13-26(29)27(23)24(18-28(21,25)2)20-6-9-22(10-7-20)31(3)4/h5-7,9-10,23-25,32H,8,11-19H2,1-4H3/t23-,24+,25-,28+,29+/m0/s1
InChIKeyHEEDGUIHSIRWQH-CDMRJBIDSA-N
XLogP5.97
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
The IUPAC name of (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol (CID 67696497) is (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol.
What is the SMILES notation for (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
The canonical SMILES for (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol is CC=C1CC[C@H]2[C@@H]3CC[C@@]4(O)CC5(CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]12C)OCCO5.
What is the InChIKey of (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
The InChIKey is HEEDGUIHSIRWQH-CDMRJBIDSA-N. The full InChI is InChI=1S/C30H41NO3/c1-5-21-8-11-25-23-12-14-29(32)19-30(33-16-17-34-30)15-13-26(29)27(23)24(18-28(21,25)2)20-6-9-22(10-7-20)31(3)4/h5-7,9-10,23-25,32H,8,11-19H2,1-4H3/t23-,24+,25-,28+,29+/m0/s1.
What are the key properties of (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol?
(5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol has a molecular weight of 463.66 g/mol, XLogP of 5.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'R,8'S,11'R,13'S,14'S)-11'-[4-(dimethylamino)phenyl]-17'-ethylidene-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-5'-ol is sourced from PubChem (CID 67696497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).