(2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol

C23H37NO5 — CID 12796497

IUPAC(2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
SMILESCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2/C(=N/O)C[C@@]2(C)[C@H]3CCC23OCCO3)C[C@@H]1O
InChIInChI=1S/C23H37NO5/c1-4-27-19-13-21(2)14(11-18(19)25)5-6-15-16-7-8-23(28-9-10-29-23)22(16,3)12-17(24-26)20(15)21/h14-16,18-20,25-26H,4-13H2,1-3H3/b24-17+/t14-,15-,16-,18-,19-,20+,21-,22-/m0/s1
InChIKeyNIBYBBZAOJEUEG-MPXRZRJWSA-N
MW407.55 g/mol
LogP3.59
Rot. Bonds2

About (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol

(2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol (PubChem CID 12796497) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol.

Molecular Properties

Compound Name(2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
PubChem CID12796497
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name(2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
SMILESCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2/C(=N/O)C[C@@]2(C)[C@H]3CCC23OCCO3)C[C@@H]1O
InChIInChI=1S/C23H37NO5/c1-4-27-19-13-21(2)14(11-18(19)25)5-6-15-16-7-8-23(28-9-10-29-23)22(16,3)12-17(24-26)20(15)21/h14-16,18-20,25-26H,4-13H2,1-3H3/b24-17+/t14-,15-,16-,18-,19-,20+,21-,22-/m0/s1
InChIKeyNIBYBBZAOJEUEG-MPXRZRJWSA-N
XLogP3.59
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 125028442
(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 99566197
(3R,8R,9S,10S,13S,14S)-10,13-dimethyl-3-propoxyspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11164777
17-ethyl-3-hydroxy-2-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
CID 162902169
(2S,3S,5S,8S,9S,10S,11S,13R,14S,17R)-2-ethoxy-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
CID 121369446
(5S,8R,9S,10S,13R,14R)-10,13-dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]
CID 11867840
3-hydroxy-10,13-dimethyl-2-propoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 123189455
CID 87200823
CID 87200823
(2S,3S,5S,8S,9S,10S,11R,13S,14S,17Z)-11-amino-2-ethoxy-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 12796479
[(8S,9S,10S,13S,14S,17S)-17-acetyl-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 2-(diethylamino)acetate
CID 70585599
ethyl 2',16'-dimethyl-6'-oxospiro[1,3-dioxolane-2,15'-tetracyclo[9.7.0.02,8.012,16]octadecane]-5'-carboxylate
CID 123973324
(3'S,8'R,9'S,10'S,13'S,14'S)-10',13'-dimethyl-3'-prop-2-enylspiro[1,3-dioxolane-2,17'-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol
CID 11349337

Frequently Asked Questions

What is the IUPAC name of (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol?
The IUPAC name of (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol (CID 12796497) is (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol.
What is the SMILES notation for (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol?
The canonical SMILES for (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol is CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2/C(=N/O)C[C@@]2(C)[C@H]3CCC23OCCO3)C[C@@H]1O.
What is the InChIKey of (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol?
The InChIKey is NIBYBBZAOJEUEG-MPXRZRJWSA-N. The full InChI is InChI=1S/C23H37NO5/c1-4-27-19-13-21(2)14(11-18(19)25)5-6-15-16-7-8-23(28-9-10-29-23)22(16,3)12-17(24-26)20(15)21/h14-16,18-20,25-26H,4-13H2,1-3H3/b24-17+/t14-,15-,16-,18-,19-,20+,21-,22-/m0/s1.
What are the key properties of (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol?
(2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol has a molecular weight of 407.55 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3'S,5'S,8'S,9'S,10'S,11'E,13'S,14'S)-2'-ethoxy-11'-hydroxyimino-10',13'-dimethylspiro[1,3-dioxolane-2,17'-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene]-3'-ol is sourced from PubChem (CID 12796497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).