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

C25H38N2O3 — CID 123577682

IUPAC(10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1cnc(CCON=C2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3O)C2)o1
InChIInChI=1S/C25H38N2O3/c1-16-15-26-23(30-16)10-13-29-27-18-8-11-24(2)17(14-18)4-5-19-20-6-7-22(28)25(20,3)12-9-21(19)24/h15,17,19-22,28H,4-14H2,1-3H3/t17?,19?,20?,21?,22-,24-,25-/m0/s1
InChIKeyUXQAZUDPWHUWES-XBAGPVHZSA-N
MW414.59 g/mol
LogP5.30
Rot. Bonds4

About (10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 123577682) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is (10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
PubChem CID123577682
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name(10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
SMILESCc1cnc(CCON=C2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3O)C2)o1
InChIInChI=1S/C25H38N2O3/c1-16-15-26-23(30-16)10-13-29-27-18-8-11-24(2)17(14-18)4-5-19-20-6-7-22(28)25(20,3)12-9-21(19)24/h15,17,19-22,28H,4-14H2,1-3H3/t17?,19?,20?,21?,22-,24-,25-/m0/s1
InChIKeyUXQAZUDPWHUWES-XBAGPVHZSA-N
XLogP5.30
TPSA67.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5-methyl-1,3-oxazol-2-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

(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
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
(9R)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 88898217
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
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
1-[2-[2-[[(10S,13S)-10,13-dimethyl-17-methylidene-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]-N,N-dimethylmethanamine
CID 160862719
(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
(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,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
1-[5-[2-[[(10S,13S)-10,13-dimethyl-17-methylidene-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-2-yl]-N,N-dimethylmethanamine
CID 158213077

Frequently Asked Questions

What is the IUPAC name of (10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol (CID 123577682) is (10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol is Cc1cnc(CCON=C2CC[C@@]3(C)C(CCC4C3CC[C@@]3(C)C4CC[C@@H]3O)C2)o1.
What is the InChIKey of (10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-yl)ethoxyimino]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is UXQAZUDPWHUWES-XBAGPVHZSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-16-15-26-23(30-16)10-13-29-27-18-8-11-24(2)17(14-18)4-5-19-20-6-7-22(28)25(20,3)12-9-21(19)24/h15,17,19-22,28H,4-14H2,1-3H3/t17?,19?,20?,21?,22-,24-,25-/m0/s1.
What are the key properties of (10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-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-(5-methyl-1,3-oxazol-2-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 414.59 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,17S)-10,13-dimethyl-3-[2-(5-methyl-1,3-oxazol-2-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 123577682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).