(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

C25H37N3O3 — CID 123989211

IUPAC(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
SMILESC[C@]12CCC(=NOCCc3cc(CN)on3)CC1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C25H37N3O3/c1-24-10-7-17(27-30-12-9-18-14-19(15-26)31-28-18)13-16(24)3-4-20-21-5-6-23(29)25(21,2)11-8-22(20)24/h14,16,20-22H,3-13,15,26H2,1-2H3/t16?,20?,21?,22?,24-,25-/m0/s1
InChIKeyWEHDAHOWSAJYDP-ZPSIEQECSA-N
MW427.59 g/mol
LogP4.66
Rot. Bonds5

About (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

(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 (PubChem CID 123989211) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID123989211
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Name(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
SMILESC[C@]12CCC(=NOCCc3cc(CN)on3)CC1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIInChI=1S/C25H37N3O3/c1-24-10-7-17(27-30-12-9-18-14-19(15-26)31-28-18)13-16(24)3-4-20-21-5-6-23(29)25(21,2)11-8-22(20)24/h14,16,20-22H,3-13,15,26H2,1-2H3/t16?,20?,21?,22?,24-,25-/m0/s1
InChIKeyWEHDAHOWSAJYDP-ZPSIEQECSA-N
XLogP4.66
TPSA90.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.66
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=NOCCc3cc(CN)on3)CC1CCC1C2CC[C@]2(C)C(=O)CCC12.
What is the InChIKey of (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?
The InChIKey is WEHDAHOWSAJYDP-ZPSIEQECSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-24-10-7-17(27-30-12-9-18-14-19(15-26)31-28-18)13-16(24)3-4-20-21-5-6-23(29)25(21,2)11-8-22(20)24/h14,16,20-22H,3-13,15,26H2,1-2H3/t16?,20?,21?,22?,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 427.59 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 123989211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).