(10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

C24H37N3O3 — CID 123438702

IUPAC(10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1noc(CCON=C2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3O)C2)n1
InChIInChI=1S/C24H37N3O3/c1-15-25-22(30-26-15)10-13-29-27-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(28)24(19,3)12-9-20(18)23/h16,18-21,28H,4-14H2,1-3H3/t16?,18?,19?,20?,21-,23-,24-/m0/s1
InChIKeyLQPLHWVEGKCYEM-NETAULNESA-N
MW415.58 g/mol
LogP4.70
Rot. Bonds4

About (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol

(10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 123438702) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID123438702
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name(10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1noc(CCON=C2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3O)C2)n1
InChIInChI=1S/C24H37N3O3/c1-15-25-22(30-26-15)10-13-29-27-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(28)24(19,3)12-9-20(18)23/h16,18-21,28H,4-14H2,1-3H3/t16?,18?,19?,20?,21-,23-,24-/m0/s1
InChIKeyLQPLHWVEGKCYEM-NETAULNESA-N
XLogP4.70
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol with MolForge

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Related Compounds

3-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]ethoxyimino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 123564680
(9S)-3-[2-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]ethoxyimino]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 88898139
[(3Z,10S,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]oxidanium
CID 172989533
3-(3-aminopropoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75600429
(3Z,5R,8S,9S,10S,13S,14S,17S)-3-[(E)-[(5R,8S,9R,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 124901101
(3E,5S,8S,9S,10S,13S,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51691398
(5S,8S,9R,10S,13R,14R,17S)-3-hydroxyimino-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 129448297
(10S,13S)-3-[2-[5-(aminomethyl)-1,2-oxazol-3-yl]ethoxyimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123989211
(10S,13S)-10,13-dimethyl-3-[2-(2-methyl-1,3-oxazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123146700
(3E,5R,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-17-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11035839
(3Z,5S,6S,10R,13S,17S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-6,17-diol
CID 59890136
N,N'-bis[(E)-(17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene)amino]hexanediamide
CID 172934815

Frequently Asked Questions

What is the IUPAC name of (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 123438702) is (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is Cc1noc(CCON=C2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3O)C2)n1.
What is the InChIKey of (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is LQPLHWVEGKCYEM-NETAULNESA-N. The full InChI is InChI=1S/C24H37N3O3/c1-15-25-22(30-26-15)10-13-29-27-17-8-11-23(2)16(14-17)4-5-18-19-6-7-21(28)24(19,3)12-9-20(18)23/h16,18-21,28H,4-14H2,1-3H3/t16?,18?,19?,20?,21-,23-,24-/m0/s1.
What are the key properties of (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
(10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 415.58 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 123438702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).