[2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine

C26H37N3O2 — CID 88916149

IUPAC[2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine
SMILESC=C1CCC2C3CCC4=CC(=NOCCc5ncc(CN)o5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C26H37N3O2/c1-17-4-7-22-21-6-5-18-14-19(29-30-13-10-24-28-16-20(15-27)31-24)8-11-26(18,3)23(21)9-12-25(17,22)2/h14,16,21-23H,1,4-13,15,27H2,2-3H3/t21?,22?,23?,25-,26+/m1/s1
InChIKeyJTTNFPNNWIPVPR-GGIPPXQTSA-N
MW423.60 g/mol
LogP5.57
Rot. Bonds5

About [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine

[2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine (PubChem CID 88916149) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine.

Molecular Properties

Compound Name[2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine
PubChem CID88916149
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC Name[2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine
SMILESC=C1CCC2C3CCC4=CC(=NOCCc5ncc(CN)o5)CC[C@]4(C)C3CC[C@]12C
InChIInChI=1S/C26H37N3O2/c1-17-4-7-22-21-6-5-18-14-19(29-30-13-10-24-28-16-20(15-27)31-24)8-11-26(18,3)23(21)9-12-25(17,22)2/h14,16,21-23H,1,4-13,15,27H2,2-3H3/t21?,22?,23?,25-,26+/m1/s1
InChIKeyJTTNFPNNWIPVPR-GGIPPXQTSA-N
XLogP5.57
TPSA73.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.57
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine with MolForge

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Related Compounds

N,N-dimethyl-1-[2-[2-[[(10R,13R,17S)-10,13,17-trimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine
CID 159059214
(10R,13S)-3-[2-[2-[(dimethylamino)methyl]-1,3-oxazol-5-yl]ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123772849
(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
(10R,13S)-10,13-dimethyl-3-[2-(2-methyl-1,3-oxazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123152212
(10R,13S)-10,13-dimethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethoxyimino]-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123865195
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
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
(3E,10R,13S)-3-[2-(dimethylamino)ethoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898410
(8R,9S,10R,13S,14S)-3-N,17-N-dimethoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diimine
CID 91743381
(3Z,10R,13S)-3-[4-[4-(aminomethyl)triazol-1-yl]butoxyimino]-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88916352
(E)-[(3Z,8R,9S,10R,13S,14R)-3-hydrazinylidene-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 172962766
(3E,10R,13S)-3-(1-amino-2-methylpropan-2-yl)oxyimino-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
CID 88898359

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine?
The IUPAC name of [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine (CID 88916149) is [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine.
What is the SMILES notation for [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine?
The canonical SMILES for [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine is C=C1CCC2C3CCC4=CC(=NOCCc5ncc(CN)o5)CC[C@]4(C)C3CC[C@]12C.
What is the InChIKey of [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine?
The InChIKey is JTTNFPNNWIPVPR-GGIPPXQTSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-17-4-7-22-21-6-5-18-14-19(29-30-13-10-24-28-16-20(15-27)31-24)8-11-26(18,3)23(21)9-12-25(17,22)2/h14,16,21-23H,1,4-13,15,27H2,2-3H3/t21?,22?,23?,25-,26+/m1/s1.
What are the key properties of [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine?
[2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine has a molecular weight of 423.60 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[(10R,13S)-10,13-dimethyl-17-methylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]-1,3-oxazol-5-yl]methanamine is sourced from PubChem (CID 88916149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).